[2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea

C23H17N3O4 — CID 156613284

IUPAC[2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea
SMILESNC(=O)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C23H17N3O4/c24-23(28)25-19-10-4-9-18(15-6-3-7-16(13-15)26(29)30)21(19)22-17-8-2-1-5-14(17)11-12-20(22)27/h1-13,27H,(H3,24,25,28)
InChIKeyTYRZBTPTXJTYOJ-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.28
Rot. Bonds4

About [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea

[2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea (PubChem CID 156613284) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea.

Molecular Properties

Compound Name[2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea
PubChem CID156613284
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name[2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea
SMILESNC(=O)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C23H17N3O4/c24-23(28)25-19-10-4-9-18(15-6-3-7-16(13-15)26(29)30)21(19)22-17-8-2-1-5-14(17)11-12-20(22)27/h1-13,27H,(H3,24,25,28)
InChIKeyTYRZBTPTXJTYOJ-UHFFFAOYSA-N
XLogP5.28
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

[2-(3-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 46928614
3-naphthalen-1-yl-5-(3-nitrophenyl)phenol
CID 10640969
N'-naphthalen-1-yl-N-(3-nitrophenyl)oxamide
CID 108513330
4-(3-nitrophenyl)quinoline-2-carboxamide
CID 70487298
N-[2-(3-nitrophenyl)phenyl]quinoline-4-carboxamide
CID 142724022
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
1-[2-(3,5-diphenylphenyl)naphthalen-1-yl]naphthalen-2-ol;phosphoric acid
CID 174991429
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
CID 70189647
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
1-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide
CID 101266046

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea?
The IUPAC name of [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea (CID 156613284) is [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea.
What is the SMILES notation for [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea?
The canonical SMILES for [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea is NC(=O)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1-c1c(O)ccc2ccccc12.
What is the InChIKey of [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea?
The InChIKey is TYRZBTPTXJTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c24-23(28)25-19-10-4-9-18(15-6-3-7-16(13-15)26(29)30)21(19)22-17-8-2-1-5-14(17)11-12-20(22)27/h1-13,27H,(H3,24,25,28).
What are the key properties of [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea?
[2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea has a molecular weight of 399.41 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxynaphthalen-1-yl)-3-(3-nitrophenyl)phenyl]urea is sourced from PubChem (CID 156613284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).