2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid

C30H28N2O5 — CID 10625081

IUPAC2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-2-3-8-27-26(28(33)32(19-31-27)18-21-11-15-23(16-12-21)29(34)35)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-16,19H,2-3,8,17-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyQDEPHLBJBBXYHQ-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.29
Rot. Bonds10

About 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid

2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 10625081) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid
PubChem CID10625081
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-2-3-8-27-26(28(33)32(19-31-27)18-21-11-15-23(16-12-21)29(34)35)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-16,19H,2-3,8,17-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyQDEPHLBJBBXYHQ-UHFFFAOYSA-N
XLogP5.29
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 10625081) is 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is QDEPHLBJBBXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-2-3-8-27-26(28(33)32(19-31-27)18-21-11-15-23(16-12-21)29(34)35)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-16,19H,2-3,8,17-18H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10625081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).