3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid

C21H18N2O4 — CID 2812103

IUPAC3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4/c24-20(25)16-5-4-6-18(13-16)23-21(26)22-17-11-9-15(10-12-17)14-27-19-7-2-1-3-8-19/h1-13H,14H2,(H,24,25)(H2,22,23,26)
InChIKeyVTTXQJYYGCSRQS-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.61
Rot. Bonds6

About 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid

3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid (PubChem CID 2812103) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid
PubChem CID2812103
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4/c24-20(25)16-5-4-6-18(13-16)23-21(26)22-17-11-9-15(10-12-17)14-27-19-7-2-1-3-8-19/h1-13H,14H2,(H,24,25)(H2,22,23,26)
InChIKeyVTTXQJYYGCSRQS-UHFFFAOYSA-N
XLogP4.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-[(4-sulfamoyloxyphenyl)carbamoylamino]benzoate
CID 70690387
Ethyl 4-({[4-(sulfamoyloxy)phenyl]carbamoyl}amino)benzoate
CID 70692550
trans-4-{4-[3-(4-Trifluoromethoxyphenyl)ureido]cyclohexyloxy}benzoic acid
CID 44427448
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
3-[(4-Methoxybenzoyl)amino]benzoic acid
CID 584683
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
Methyl 4-(3-phenoxypropanoylamino)benzoate
CID 725603
Phenyl ({[4-(methoxycarbonyl)phenyl]amino}carbonylamino)formate
CID 728299
3-benzamido-N-(4-ethoxyphenyl)benzamide
CID 1308956
3-[(4-phenoxybenzoyl)amino]benzoic Acid
CID 891531
Ethyl 4-[({[2-(2-methoxyphenyl)ethyl]amino}carbonyl)amino]benzoate
CID 2955005
3-[3-({(3-Methoxy-phenyl)-[(methyl-phenyl-carbamoyl)-methyl]-carbamoyl}-methyl)-ureido]-benzoic acid
CID 15670985

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid (CID 2812103) is 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is VTTXQJYYGCSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20(25)16-5-4-6-18(13-16)23-21(26)22-17-11-9-15(10-12-17)14-27-19-7-2-1-3-8-19/h1-13H,14H2,(H,24,25)(H2,22,23,26).
What are the key properties of 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid?
3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(phenoxymethyl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 2812103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).