4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid

C27H27NO5 — CID 175076443

IUPAC4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid
SMILESCOC(=O)Cc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1/C=C/c1ccccc1
InChIInChI=1S/C27H27NO5/c1-33-26(31)17-22-19-28(18-21-11-6-3-7-12-21)27(32)24(13-8-14-25(29)30)23(22)16-15-20-9-4-2-5-10-20/h2-7,9-12,15-16,19H,8,13-14,17-18H2,1H3,(H,29,30)/b16-15+
InChIKeyDYOMPABDMBWORR-FOCLMDBBSA-N
MW445.52 g/mol
LogP4.19
Rot. Bonds10

About 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid

4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid (PubChem CID 175076443) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid
PubChem CID175076443
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid
SMILESCOC(=O)Cc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1/C=C/c1ccccc1
InChIInChI=1S/C27H27NO5/c1-33-26(31)17-22-19-28(18-21-11-6-3-7-12-21)27(32)24(13-8-14-25(29)30)23(22)16-15-20-9-4-2-5-10-20/h2-7,9-12,15-16,19H,8,13-14,17-18H2,1H3,(H,29,30)/b16-15+
InChIKeyDYOMPABDMBWORR-FOCLMDBBSA-N
XLogP4.19
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid with MolForge

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Related Compounds

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
ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
CID 155674084
2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid
CID 175073085
methyl 1-benzyl-2-[(E)-2-phenylethenyl]imidazole-4-carboxylate
CID 154708456
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 4-[(4-methoxyphenyl)methyl]-5-oxo-6-[(E)-2-phenylethenyl]pyrazine-2-carboxylate
CID 169233543
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
methyl 2-[4-[[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]methyl]phenyl]acetate
CID 59406073
methyl 2-[2-oxo-6-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 174378849
CID 172801156
CID 172801156
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid (CID 175076443) is 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid is COC(=O)Cc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1/C=C/c1ccccc1.
What is the InChIKey of 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid?
The InChIKey is DYOMPABDMBWORR-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H27NO5/c1-33-26(31)17-22-19-28(18-21-11-6-3-7-12-21)27(32)24(13-8-14-25(29)30)23(22)16-15-20-9-4-2-5-10-20/h2-7,9-12,15-16,19H,8,13-14,17-18H2,1H3,(H,29,30)/b16-15+.
What are the key properties of 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid?
4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 175076443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).