[4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one

C61H90N4O12 — CID 144702276

IUPAC[4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one
SMILESC=CC1CC(C)=CN1C(=O)c1cc(OC)c(OCCCCCOc2cc(C)c(C(=O)N3C=C(C)CC3C=C)cc2OCN=C)cc1C.C=CN(C)CCOCCOCCOCCC.CC(=O)/C=C\C(C)=O.CCCC(C)=O
InChIInChI=1S/C38H47N3O6.C12H25NO3.C6H8O2.C5H10O/c1-9-29-16-25(3)22-40(29)37(42)31-20-33(44-8)34(18-27(31)5)45-14-12-11-13-15-46-35-19-28(6)32(21-36(35)47-24-39-7)38(43)41-23-26(4)17-30(41)10-2;1-4-7-14-9-11-16-12-10-15-8-6-13(3)5-2;1-5(7)3-4-6(2)8;1-3-4-5(2)6/h9-10,18-23,29-30H,1-2,7,11-17,24H2,3-6,8H3;5H,2,4,6-12H2,1,3H3;3-4H,1-2H3;3-4H2,1-2H3/b;;4-3-;
InChIKeySJAGGVIMOVFQJQ-DVACKJPTSA-N
MW1071.41 g/mol
LogP11.20
Rot. Bonds32

About [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one

[4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one (PubChem CID 144702276) has the molecular formula C61H90N4O12 and a molecular weight of 1071.41 g/mol. Its IUPAC name is [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one.

Molecular Properties

Compound Name[4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one
PubChem CID144702276
Molecular FormulaC61H90N4O12
Molecular Weight1071.41 g/mol
Exact Mass1070.66
IUPAC Name[4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one
SMILESC=CC1CC(C)=CN1C(=O)c1cc(OC)c(OCCCCCOc2cc(C)c(C(=O)N3C=C(C)CC3C=C)cc2OCN=C)cc1C.C=CN(C)CCOCCOCCOCCC.CC(=O)/C=C\C(C)=O.CCCC(C)=O
InChIInChI=1S/C38H47N3O6.C12H25NO3.C6H8O2.C5H10O/c1-9-29-16-25(3)22-40(29)37(42)31-20-33(44-8)34(18-27(31)5)45-14-12-11-13-15-46-35-19-28(6)32(21-36(35)47-24-39-7)38(43)41-23-26(4)17-30(41)10-2;1-4-7-14-9-11-16-12-10-15-8-6-13(3)5-2;1-5(7)3-4-6(2)8;1-3-4-5(2)6/h9-10,18-23,29-30H,1-2,7,11-17,24H2,3-6,8H3;5H,2,4,6-12H2,1,3H3;3-4H,1-2H3;3-4H2,1-2H3/b;;4-3-;
InChIKeySJAGGVIMOVFQJQ-DVACKJPTSA-N
XLogP11.20
TPSA172.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.41
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one with MolForge

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Related Compounds

2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane
CID 144941939
[4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
CID 88899169
prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
CID 140735973
N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 129308692
[1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate
CID 159240156
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 134444187
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
[4-[(3R)-3-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-2-oxobutyl]phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[4-[(3R)-3-[[(2R)-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-2-methylphenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 147614746
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one?
The IUPAC name of [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one (CID 144702276) is [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one.
What is the SMILES notation for [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one?
The canonical SMILES for [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one is C=CC1CC(C)=CN1C(=O)c1cc(OC)c(OCCCCCOc2cc(C)c(C(=O)N3C=C(C)CC3C=C)cc2OCN=C)cc1C.C=CN(C)CCOCCOCCOCCC.CC(=O)/C=C\C(C)=O.CCCC(C)=O.
What is the InChIKey of [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one?
The InChIKey is SJAGGVIMOVFQJQ-DVACKJPTSA-N. The full InChI is InChI=1S/C38H47N3O6.C12H25NO3.C6H8O2.C5H10O/c1-9-29-16-25(3)22-40(29)37(42)31-20-33(44-8)34(18-27(31)5)45-14-12-11-13-15-46-35-19-28(6)32(21-36(35)47-24-39-7)38(43)41-23-26(4)17-30(41)10-2;1-4-7-14-9-11-16-12-10-15-8-6-13(3)5-2;1-5(7)3-4-6(2)8;1-3-4-5(2)6/h9-10,18-23,29-30H,1-2,7,11-17,24H2,3-6,8H3;5H,2,4,6-12H2,1,3H3;3-4H,1-2H3;3-4H2,1-2H3/b;;4-3-;.
What are the key properties of [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one?
[4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one has a molecular weight of 1071.41 g/mol, XLogP of 11.20, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(2-ethenyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-5-methyl-2-[(methylideneamino)methoxy]phenoxy]pentoxy]-5-methoxy-2-methylphenyl]-(2-ethenyl-4-methyl-2,3-dihydropyrrol-1-yl)methanone;N-ethenyl-N-methyl-2-[2-(2-propoxyethoxy)ethoxy]ethanamine;(Z)-hex-3-ene-2,5-dione;pentan-2-one is sourced from PubChem (CID 144702276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).