1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea

C27H20Cl2N6O6 — CID 171978346

IUPAC1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C27H20Cl2N6O6/c28-18-3-9-20(10-4-18)30-26(36)32-22-7-1-16(24(14-22)34(38)39)13-17-2-8-23(15-25(17)35(40)41)33-27(37)31-21-11-5-19(29)6-12-21/h1-12,14-15H,13H2,(H2,30,32,36)(H2,31,33,37)
InChIKeyJOQDNJSAMKPDIS-UHFFFAOYSA-N
MW595.40 g/mol
LogP7.69
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea

1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea (PubChem CID 171978346) has the molecular formula C27H20Cl2N6O6 and a molecular weight of 595.40 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea
PubChem CID171978346
Molecular FormulaC27H20Cl2N6O6
Molecular Weight595.40 g/mol
Exact Mass594.08
IUPAC Name1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C27H20Cl2N6O6/c28-18-3-9-20(10-4-18)30-26(36)32-22-7-1-16(24(14-22)34(38)39)13-17-2-8-23(15-25(17)35(40)41)33-27(37)31-21-11-5-19(29)6-12-21/h1-12,14-15H,13H2,(H2,30,32,36)(H2,31,33,37)
InChIKeyJOQDNJSAMKPDIS-UHFFFAOYSA-N
XLogP7.69
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.40
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
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1-(4-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
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CID 2387589
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CID 67247767
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea (CID 171978346) is 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea?
The InChIKey is JOQDNJSAMKPDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N6O6/c28-18-3-9-20(10-4-18)30-26(36)32-22-7-1-16(24(14-22)34(38)39)13-17-2-8-23(15-25(17)35(40)41)33-27(37)31-21-11-5-19(29)6-12-21/h1-12,14-15H,13H2,(H2,30,32,36)(H2,31,33,37).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea?
1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea has a molecular weight of 595.40 g/mol, XLogP of 7.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea is sourced from PubChem (CID 171978346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).