methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate

C16H13ClN2O4 — CID 2806347

IUPACmethyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN2O4/c1-23-15(21)11-3-2-4-13(9-11)18-16(22)19-14(20)10-5-7-12(17)8-6-10/h2-9H,1H3,(H2,18,19,20,22)
InChIKeyVRTCTQVDMCEBDR-UHFFFAOYSA-N
MW332.74 g/mol
LogP3.09
Rot. Bonds3

About methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate

methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate (PubChem CID 2806347) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate
PubChem CID2806347
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Namemethyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN2O4/c1-23-15(21)11-3-2-4-13(9-11)18-16(22)19-14(20)10-5-7-12(17)8-6-10/h2-9H,1H3,(H2,18,19,20,22)
InChIKeyVRTCTQVDMCEBDR-UHFFFAOYSA-N
XLogP3.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-{[(4-chloroanilino)carbonyl]amino}benzoate
CID 2806336
3-{[(4-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2989360
Methyl 3-[(2,4-dichlorophenyl)carbamoylamino]benzoate
CID 2806337
Methyl 3-[(2-chlorobenzoyl)carbamoylamino]benzoate
CID 2806346
Methyl 3-{[(2-chloroanilino)carbothioyl]amino}benzoate
CID 2806369
3-{[(3-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2811511
Methyl 3-benzamidobenzoate
CID 730618
3-{[4-(4-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539496
2-(2-Chlorophenyl)-2-oxoethyl 3-(acetylamino)benzoate
CID 902717
Methyl 3-{[(3,4-dichloroanilino)carbothioyl]amino}benzoate
CID 2806370
Methyl 3-(acetylamino)-4-chlorobenzoate
CID 820781
Methyl 2-(4-chlorobenzamido)benzoate
CID 779970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate?
The IUPAC name of methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate (CID 2806347) is methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate?
The InChIKey is VRTCTQVDMCEBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c1-23-15(21)11-3-2-4-13(9-11)18-16(22)19-14(20)10-5-7-12(17)8-6-10/h2-9H,1H3,(H2,18,19,20,22).
What are the key properties of methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate?
methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate has a molecular weight of 332.74 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate is sourced from PubChem (CID 2806347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).