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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).