3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid

C27H24Cl2N4O6 — CID 101204301

IUPAC3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid
SMILESO=C(CCl)NCc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(CNC(=O)CCl)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C27H24Cl2N4O6/c28-12-23(34)30-14-16-1-5-18(6-2-16)25(36)32-21-9-20(27(38)39)10-22(11-21)33-26(37)19-7-3-17(4-8-19)15-31-24(35)13-29/h1-11H,12-15H2,(H,30,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)
InChIKeyYBGASZYQLPRBCH-UHFFFAOYSA-N
MW571.42 g/mol
LogP3.60
Rot. Bonds11

About 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid

3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid (PubChem CID 101204301) has the molecular formula C27H24Cl2N4O6 and a molecular weight of 571.42 g/mol. Its IUPAC name is 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid
PubChem CID101204301
Molecular FormulaC27H24Cl2N4O6
Molecular Weight571.42 g/mol
Exact Mass570.11
IUPAC Name3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid
SMILESO=C(CCl)NCc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(CNC(=O)CCl)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C27H24Cl2N4O6/c28-12-23(34)30-14-16-1-5-18(6-2-16)25(36)32-21-9-20(27(38)39)10-22(11-21)33-26(37)19-7-3-17(4-8-19)15-31-24(35)13-29/h1-11H,12-15H2,(H,30,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)
InChIKeyYBGASZYQLPRBCH-UHFFFAOYSA-N
XLogP3.60
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid (CID 101204301) is 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid is O=C(CCl)NCc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(CNC(=O)CCl)cc3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid?
The InChIKey is YBGASZYQLPRBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O6/c28-12-23(34)30-14-16-1-5-18(6-2-16)25(36)32-21-9-20(27(38)39)10-22(11-21)33-26(37)19-7-3-17(4-8-19)15-31-24(35)13-29/h1-11H,12-15H2,(H,30,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39).
What are the key properties of 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid?
3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid has a molecular weight of 571.42 g/mol, XLogP of 3.60, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 101204301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).