4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid

C16H12ClFN2O4 — CID 11501193

IUPAC4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H12ClFN2O4/c17-13-7-11(18)5-6-12(13)14(21)20-16(24)19-8-9-1-3-10(4-2-9)15(22)23/h1-7H,8H2,(H,22,23)(H2,19,20,21,24)
InChIKeyPZMBCUZMIAHNNV-UHFFFAOYSA-N
MW350.73 g/mol
LogP2.82
Rot. Bonds4

About 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid

4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid (PubChem CID 11501193) has the molecular formula C16H12ClFN2O4 and a molecular weight of 350.73 g/mol. Its IUPAC name is 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid
PubChem CID11501193
Molecular FormulaC16H12ClFN2O4
Molecular Weight350.73 g/mol
Exact Mass350.05
IUPAC Name4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H12ClFN2O4/c17-13-7-11(18)5-6-12(13)14(21)20-16(24)19-8-9-1-3-10(4-2-9)15(22)23/h1-7H,8H2,(H,22,23)(H2,19,20,21,24)
InChIKeyPZMBCUZMIAHNNV-UHFFFAOYSA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid (CID 11501193) is 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is PZMBCUZMIAHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4/c17-13-7-11(18)5-6-12(13)14(21)20-16(24)19-8-9-1-3-10(4-2-9)15(22)23/h1-7H,8H2,(H,22,23)(H2,19,20,21,24).
What are the key properties of 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid?
4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 350.73 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-4-fluorobenzoyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 11501193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).