4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid

C39H41NO7 — CID 175076953

IUPAC4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid
SMILESCc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1C=Cc1ccc(C(=O)c2ccc(OC(C)(C)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C39H41NO7/c1-26(2)46-38(45)39(4,5)47-32-21-19-31(20-22-32)36(43)30-17-14-28(15-18-30)16-23-33-27(3)24-40(25-29-10-7-6-8-11-29)37(44)34(33)12-9-13-35(41)42/h6-8,10-11,14-24,26H,9,12-13,25H2,1-5H3,(H,41,42)
InChIKeyPMNUDRNHUCINGN-UHFFFAOYSA-N
MW635.76 g/mol
LogP7.12
Rot. Bonds14

About 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid

4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid (PubChem CID 175076953) has the molecular formula C39H41NO7 and a molecular weight of 635.76 g/mol. Its IUPAC name is 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid
PubChem CID175076953
Molecular FormulaC39H41NO7
Molecular Weight635.76 g/mol
Exact Mass635.29
IUPAC Name4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid
SMILESCc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1C=Cc1ccc(C(=O)c2ccc(OC(C)(C)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C39H41NO7/c1-26(2)46-38(45)39(4,5)47-32-21-19-31(20-22-32)36(43)30-17-14-28(15-18-30)16-23-33-27(3)24-40(25-29-10-7-6-8-11-29)37(44)34(33)12-9-13-35(41)42/h6-8,10-11,14-24,26H,9,12-13,25H2,1-5H3,(H,41,42)
InChIKeyPMNUDRNHUCINGN-UHFFFAOYSA-N
XLogP7.12
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid with MolForge

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Related Compounds

4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid
CID 175076443
propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate
CID 175877344
propan-2-yl 2-[4-(4-hydroxybenzoyl)phenoxy]-2-methylpropanoate
CID 23328939
propan-2-yl 2-[4-(4-aminobenzoyl)phenoxy]-2-methylpropanoate
CID 145449077
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 59685204
ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
CID 155674084
propan-2-yl 2-[4-(4-chlorobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145134
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 11714770
4-[2-[2-amino-7-benzyl-4-oxo-3-(propan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethenyl]benzoic acid
CID 69119558
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 67248535
2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid
CID 175073085

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid (CID 175076953) is 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid is Cc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1C=Cc1ccc(C(=O)c2ccc(OC(C)(C)C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid?
The InChIKey is PMNUDRNHUCINGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO7/c1-26(2)46-38(45)39(4,5)47-32-21-19-31(20-22-32)36(43)30-17-14-28(15-18-30)16-23-33-27(3)24-40(25-29-10-7-6-8-11-29)37(44)34(33)12-9-13-35(41)42/h6-8,10-11,14-24,26H,9,12-13,25H2,1-5H3,(H,41,42).
What are the key properties of 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid?
4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid has a molecular weight of 635.76 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid is sourced from PubChem (CID 175076953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).