1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea

C14H12ClN3O5 — CID 3309712

IUPAC1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
SMILESO=C(NNC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O5/c15-8-1-3-9(4-2-8)16-14(23)18-17-13(22)7-5-10(19)12(21)11(20)6-7/h1-6,19-21H,(H,17,22)(H2,16,18,23)
InChIKeyFTRGEOCNXRGBAD-UHFFFAOYSA-N
MW337.72 g/mol
LogP1.92
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea

1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea (PubChem CID 3309712) has the molecular formula C14H12ClN3O5 and a molecular weight of 337.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
PubChem CID3309712
Molecular FormulaC14H12ClN3O5
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC Name1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
SMILESO=C(NNC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O5/c15-8-1-3-9(4-2-8)16-14(23)18-17-13(22)7-5-10(19)12(21)11(20)6-7/h1-6,19-21H,(H,17,22)(H2,16,18,23)
InChIKeyFTRGEOCNXRGBAD-UHFFFAOYSA-N
XLogP1.92
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.72
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea
CID 170554757
N-[4-[[(4-chlorophenyl)carbamoylamino]carbamoyl]phenyl]acetamide
CID 910323
1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)urea
CID 840661
1-(4-chlorophenyl)-3-[(3-iodo-4-methoxybenzoyl)amino]urea
CID 1011551
3,5-dichloro-N-(4-chlorophenyl)benzamide
CID 3382216
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-3,4,5-trihydroxybenzamide
CID 3465432
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
3,4,5-trihydroxy-N'-(4-methylphenyl)benzohydrazide
CID 175951204
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
1-(4-chlorophenyl)-3-[(2-hydroxy-2,2-diphenylacetyl)amino]urea
CID 4130294
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
3,5-dichloro-N-[4-(4-chlorobenzoyl)phenyl]benzamide
CID 14146500

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea (CID 3309712) is 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea is O=C(NNC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
The InChIKey is FTRGEOCNXRGBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5/c15-8-1-3-9(4-2-8)16-14(23)18-17-13(22)7-5-10(19)12(21)11(20)6-7/h1-6,19-21H,(H,17,22)(H2,16,18,23).
What are the key properties of 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea?
1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea has a molecular weight of 337.72 g/mol, XLogP of 1.92, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3,4,5-trihydroxybenzoyl)amino]urea is sourced from PubChem (CID 3309712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).