3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid

C23H18Cl2N2O5 — CID 139609991

IUPAC3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid
SMILESO=C(NCc1cc(CNC(=O)c2ccc(Cl)cc2)c(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O5/c24-17-5-1-14(2-6-17)21(29)26-11-13-9-16(20(28)19(10-13)23(31)32)12-27-22(30)15-3-7-18(25)8-4-15/h1-10,28H,11-12H2,(H,26,29)(H,27,30)(H,31,32)
InChIKeyJHQGVQQBURPWHW-UHFFFAOYSA-N
MW473.31 g/mol
LogP4.26
Rot. Bonds7

About 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid

3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid (PubChem CID 139609991) has the molecular formula C23H18Cl2N2O5 and a molecular weight of 473.31 g/mol. Its IUPAC name is 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid
PubChem CID139609991
Molecular FormulaC23H18Cl2N2O5
Molecular Weight473.31 g/mol
Exact Mass472.06
IUPAC Name3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid
SMILESO=C(NCc1cc(CNC(=O)c2ccc(Cl)cc2)c(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O5/c24-17-5-1-14(2-6-17)21(29)26-11-13-9-16(20(28)19(10-13)23(31)32)12-27-22(30)15-3-7-18(25)8-4-15/h1-10,28H,11-12H2,(H,26,29)(H,27,30)(H,31,32)
InChIKeyJHQGVQQBURPWHW-UHFFFAOYSA-N
XLogP4.26
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(benzamidomethyl)-5-bromo-2-hydroxybenzoic acid
CID 6610599
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
N-[[4-(carbamoylamino)phenyl]methyl]-4-chlorobenzamide
CID 52552945
[4-[(4-chlorophenyl)methylcarbamoyl]phenyl] acetate
CID 4178891
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
N-[(4-chlorophenyl)methyl]-2,4-bis(hydroxymethyl)benzamide
CID 90945452
4-chloro-2-[3-[(4-chlorobenzoyl)amino]-2,2-dimethylpropyl]benzoic acid
CID 154036998
4-chloro-1-N-[(4-chlorophenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide
CID 171355386
N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
CID 47216049
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
CID 103790087

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid (CID 139609991) is 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid is O=C(NCc1cc(CNC(=O)c2ccc(Cl)cc2)c(O)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is JHQGVQQBURPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5/c24-17-5-1-14(2-6-17)21(29)26-11-13-9-16(20(28)19(10-13)23(31)32)12-27-22(30)15-3-7-18(25)8-4-15/h1-10,28H,11-12H2,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid?
3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 473.31 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[(4-chlorobenzoyl)amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 139609991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).