sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate

C25H23ClNNaO3 — CID 23713087

IUPACsodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
SMILESCCCCN(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C25H24ClNO3.Na/c1-2-3-16-27(24(28)21-12-14-23(26)15-13-21)17-18-4-6-19(7-5-18)20-8-10-22(11-9-20)25(29)30;/h4-15H,2-3,16-17H2,1H3,(H,29,30);/q;+1/p-1
InChIKeySAEQFTNUPKIMJX-UHFFFAOYSA-M
MW443.91 g/mol
LogP1.82
Rot. Bonds8

About sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate

sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate (PubChem CID 23713087) has the molecular formula C25H23ClNNaO3 and a molecular weight of 443.91 g/mol. Its IUPAC name is sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
PubChem CID23713087
Molecular FormulaC25H23ClNNaO3
Molecular Weight443.91 g/mol
Exact Mass443.13
IUPAC Namesodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
SMILESCCCCN(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C25H24ClNO3.Na/c1-2-3-16-27(24(28)21-12-14-23(26)15-13-21)17-18-4-6-19(7-5-18)20-8-10-22(11-9-20)25(29)30;/h4-15H,2-3,16-17H2,1H3,(H,29,30);/q;+1/p-1
InChIKeySAEQFTNUPKIMJX-UHFFFAOYSA-M
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
N-(3-amino-3-sulfanylidenepropyl)-N-butyl-4-chlorobenzamide
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sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate
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2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
CID 11387548
sodium 4-decylbenzoate
CID 68743346
CID 101297352
CID 101297352
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679
4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 11663429
4-ethyl-N,N-dihexylbenzamide
CID 533235

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate?
The IUPAC name of sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate (CID 23713087) is sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate is CCCCN(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate?
The InChIKey is SAEQFTNUPKIMJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24ClNO3.Na/c1-2-3-16-27(24(28)21-12-14-23(26)15-13-21)17-18-4-6-19(7-5-18)20-8-10-22(11-9-20)25(29)30;/h4-15H,2-3,16-17H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate?
sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate has a molecular weight of 443.91 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 23713087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).