1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea

C17H16ClN3O4 — CID 108874513

IUPAC1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
SMILESCc1ccc(C(=O)CCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16ClN3O4/c1-11-2-4-12(5-3-11)16(22)8-9-19-17(23)20-13-6-7-14(18)15(10-13)21(24)25/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
InChIKeyYRFPQHINIXRTOB-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.95
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea

1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea (PubChem CID 108874513) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
PubChem CID108874513
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
SMILESCc1ccc(C(=O)CCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16ClN3O4/c1-11-2-4-12(5-3-11)16(22)8-9-19-17(23)20-13-6-7-14(18)15(10-13)21(24)25/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
InChIKeyYRFPQHINIXRTOB-UHFFFAOYSA-N
XLogP3.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.95
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
CID 4600652
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzamide
CID 55363553
1-(2,4-dichlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874450
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea (CID 108874513) is 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea is Cc1ccc(C(=O)CCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The InChIKey is YRFPQHINIXRTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-11-2-4-12(5-3-11)16(22)8-9-19-17(23)20-13-6-7-14(18)15(10-13)21(24)25/h2-7,10H,8-9H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea has a molecular weight of 361.79 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea is sourced from PubChem (CID 108874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).