(E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene

C40H60N4O6 — CID 145278840

IUPAC(E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene
SMILESC/C=C/C=O.C=C(C)OC.CC.CC.CC.CNc1ccc(Nc2ccc(C)c(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1.NC=O
InChIInChI=1S/C25H25N3O3.C4H8O.C4H6O.3C2H6.CH3NO/c1-16-5-6-19(28-18-9-7-17(26-2)8-10-18)13-23(16)31-22-11-12-27-21-15-25(30-4)24(29-3)14-20(21)22;1-4(2)5-3;1-2-3-4-5;3*1-2;2-1-3/h5-15,26,28H,1-4H3;1H2,2-3H3;2-4H,1H3;3*1-2H3;1H,(H2,2,3)/b;;3-2+;;;;
InChIKeyQGEIWCHXWRJDQX-MIUPTULXSA-N
MW692.94 g/mol
LogP10.25
Rot. Bonds9

About (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene

(E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene (PubChem CID 145278840) has the molecular formula C40H60N4O6 and a molecular weight of 692.94 g/mol. Its IUPAC name is (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene.

Molecular Properties

Compound Name(E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene
PubChem CID145278840
Molecular FormulaC40H60N4O6
Molecular Weight692.94 g/mol
Exact Mass692.45
IUPAC Name(E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene
SMILESC/C=C/C=O.C=C(C)OC.CC.CC.CC.CNc1ccc(Nc2ccc(C)c(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1.NC=O
InChIInChI=1S/C25H25N3O3.C4H8O.C4H6O.3C2H6.CH3NO/c1-16-5-6-19(28-18-9-7-17(26-2)8-10-18)13-23(16)31-22-11-12-27-21-15-25(30-4)24(29-3)14-20(21)22;1-4(2)5-3;1-2-3-4-5;3*1-2;2-1-3/h5-15,26,28H,1-4H3;1H2,2-3H3;2-4H,1H3;3*1-2H3;1H,(H2,2,3)/b;;3-2+;;;;
InChIKeyQGEIWCHXWRJDQX-MIUPTULXSA-N
XLogP10.25
TPSA134.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene with MolForge

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Related Compounds

1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-(methylamino)phenyl]urea
CID 145278906
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methoxyphenyl]formamide
CID 154934012
1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea
CID 141473660
6-methoxy-N-methyl-4-[4-(methylamino)phenoxy]quinolin-7-amine
CID 163694913
1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde
CID 145278909
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
2-(6,7-dimethoxyquinolin-4-yl)oxy-4-methoxybenzaldehyde
CID 23078274
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
(Z)-but-2-ene;(2R)-N-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide;2-fluoroprop-1-ene;formamide
CID 143025845
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
methane;4,6,7-trimethoxyquinoline
CID 157066291
1-[2-(6,7-dimethoxyquinolin-4-yl)oxy-4-methoxyphenyl]ethanone
CID 24879272

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene?
The IUPAC name of (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene (CID 145278840) is (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene.
What is the SMILES notation for (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene?
The canonical SMILES for (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene is C/C=C/C=O.C=C(C)OC.CC.CC.CC.CNc1ccc(Nc2ccc(C)c(Oc3ccnc4cc(OC)c(OC)cc34)c2)cc1.NC=O.
What is the InChIKey of (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene?
The InChIKey is QGEIWCHXWRJDQX-MIUPTULXSA-N. The full InChI is InChI=1S/C25H25N3O3.C4H8O.C4H6O.3C2H6.CH3NO/c1-16-5-6-19(28-18-9-7-17(26-2)8-10-18)13-23(16)31-22-11-12-27-21-15-25(30-4)24(29-3)14-20(21)22;1-4(2)5-3;1-2-3-4-5;3*1-2;2-1-3/h5-15,26,28H,1-4H3;1H2,2-3H3;2-4H,1H3;3*1-2H3;1H,(H2,2,3)/b;;3-2+;;;;.
What are the key properties of (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene?
(E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene has a molecular weight of 692.94 g/mol, XLogP of 10.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enal;4-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-1-N-methylbenzene-1,4-diamine;ethane;formamide;2-methoxyprop-1-ene is sourced from PubChem (CID 145278840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).