sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate

C31H28NNaO5 — CID 67906459

IUPACsodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate
SMILESCCCCc1ccc(C(=O)OCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C31H29NO5.Na/c1-2-3-11-25-18-19-28(31(36)37-21-23-9-5-4-6-10-23)29(33)32(25)20-22-14-16-24(17-15-22)26-12-7-8-13-27(26)30(34)35;/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyGSWBFCGAODIZMK-UHFFFAOYSA-M
MW517.56 g/mol
LogP1.63
Rot. Bonds10

About sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate

sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate (PubChem CID 67906459) has the molecular formula C31H28NNaO5 and a molecular weight of 517.56 g/mol. Its IUPAC name is sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate
PubChem CID67906459
Molecular FormulaC31H28NNaO5
Molecular Weight517.56 g/mol
Exact Mass517.19
IUPAC Namesodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate
SMILESCCCCc1ccc(C(=O)OCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C31H29NO5.Na/c1-2-3-11-25-18-19-28(31(36)37-21-23-9-5-4-6-10-23)29(33)32(25)20-22-14-16-24(17-15-22)26-12-7-8-13-27(26)30(34)35;/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyGSWBFCGAODIZMK-UHFFFAOYSA-M
XLogP1.63
TPSA88.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate with MolForge

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Related Compounds

2-[4-[[3-(aminomethyl)-6-butyl-2-oxo-1-pyridinyl]methyl]phenyl]benzoic acid
CID 59830904
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
2-[4-[(3-acetamido-6-butyl-4-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
CID 67870795
1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
CID 23324392
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate?
The IUPAC name of sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate (CID 67906459) is sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate.
What is the SMILES notation for sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate?
The canonical SMILES for sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate is CCCCc1ccc(C(=O)OCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate?
The InChIKey is GSWBFCGAODIZMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29NO5.Na/c1-2-3-11-25-18-19-28(31(36)37-21-23-9-5-4-6-10-23)29(33)32(25)20-22-14-16-24(17-15-22)26-12-7-8-13-27(26)30(34)35;/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate?
sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate has a molecular weight of 517.56 g/mol, XLogP of 1.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(6-butyl-2-oxo-3-phenylmethoxycarbonyl-1-pyridinyl)methyl]phenyl]benzoate is sourced from PubChem (CID 67906459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).