1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate

C30H47NO6 — CID 155158975

IUPAC1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
SMILESCC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)/C=C\C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C30H47NO6/c1-22(2)31-18-26(36-27(32)14-15-28(33)37-30(6,7)21-29(3,4)5)20-35-25-12-10-23(11-13-25)16-17-34-19-24-8-9-24/h10-15,22,24,26,31H,8-9,16-21H2,1-7H3/b15-14-
InChIKeyGNBXCHPTZIDORM-PFONDFGASA-N
MW517.71 g/mol
LogP5.26
Rot. Bonds16

About 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate

1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate (PubChem CID 155158975) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
PubChem CID155158975
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Name1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
SMILESCC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)/C=C\C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C30H47NO6/c1-22(2)31-18-26(36-27(32)14-15-28(33)37-30(6,7)21-29(3,4)5)20-35-25-12-10-23(11-13-25)16-17-34-19-24-8-9-24/h10-15,22,24,26,31H,8-9,16-21H2,1-7H3/b15-14-
InChIKeyGNBXCHPTZIDORM-PFONDFGASA-N
XLogP5.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate with MolForge

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Related Compounds

acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate
CID 70510425
3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate
CID 169430772
2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 70045976
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol
CID 90765056
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
CID 67451404
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
CID 18782098

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate (CID 155158975) is 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate is CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)/C=C\C(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
The InChIKey is GNBXCHPTZIDORM-PFONDFGASA-N. The full InChI is InChI=1S/C30H47NO6/c1-22(2)31-18-26(36-27(32)14-15-28(33)37-30(6,7)21-29(3,4)5)20-35-25-12-10-23(11-13-25)16-17-34-19-24-8-9-24/h10-15,22,24,26,31H,8-9,16-21H2,1-7H3/b15-14-.
What are the key properties of 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate has a molecular weight of 517.71 g/mol, XLogP of 5.26, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 155158975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).