sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate

C32H30NNaO4 — CID 23663737

IUPACsodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
SMILESCOc1ccc(C(=O)N(CCCCc2ccccc2)Cc2cccc(-c3cccc(C(=O)[O-])c3)c2)cc1.[Na+]
InChIInChI=1S/C32H31NO4.Na/c1-37-30-18-16-26(17-19-30)31(34)33(20-6-5-11-24-9-3-2-4-10-24)23-25-12-7-13-27(21-25)28-14-8-15-29(22-28)32(35)36;/h2-4,7-10,12-19,21-22H,5-6,11,20,23H2,1H3,(H,35,36);/q;+1/p-1
InChIKeyKHCLTYBPOCIPHE-UHFFFAOYSA-M
MW515.59 g/mol
LogP2.39
Rot. Bonds11

About sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate

sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate (PubChem CID 23663737) has the molecular formula C32H30NNaO4 and a molecular weight of 515.59 g/mol. Its IUPAC name is sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
PubChem CID23663737
Molecular FormulaC32H30NNaO4
Molecular Weight515.59 g/mol
Exact Mass515.21
IUPAC Namesodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
SMILESCOc1ccc(C(=O)N(CCCCc2ccccc2)Cc2cccc(-c3cccc(C(=O)[O-])c3)c2)cc1.[Na+]
InChIInChI=1S/C32H31NO4.Na/c1-37-30-18-16-26(17-19-30)31(34)33(20-6-5-11-24-9-3-2-4-10-24)23-25-12-7-13-27(21-25)28-14-8-15-29(22-28)32(35)36;/h2-4,7-10,12-19,21-22H,5-6,11,20,23H2,1H3,(H,35,36);/q;+1/p-1
InChIKeyKHCLTYBPOCIPHE-UHFFFAOYSA-M
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
CID 23694668
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-3-[3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 11803959
3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 11496867
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 11663429
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
CID 23662255
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate?
The IUPAC name of sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate (CID 23663737) is sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate is COc1ccc(C(=O)N(CCCCc2ccccc2)Cc2cccc(-c3cccc(C(=O)[O-])c3)c2)cc1.[Na+].
What is the InChIKey of sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate?
The InChIKey is KHCLTYBPOCIPHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31NO4.Na/c1-37-30-18-16-26(17-19-30)31(34)33(20-6-5-11-24-9-3-2-4-10-24)23-25-12-7-13-27(21-25)28-14-8-15-29(22-28)32(35)36;/h2-4,7-10,12-19,21-22H,5-6,11,20,23H2,1H3,(H,35,36);/q;+1/p-1.
What are the key properties of sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate?
sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate has a molecular weight of 515.59 g/mol, XLogP of 2.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 23663737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).