1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea

C28H30N4O5 — CID 102116612

IUPAC1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H30N4O5/c1-27(2,3)17-28(4,5)19-8-12-21(13-9-19)37-25-14-22(24(33)15-23(25)32(35)36)31-26(34)30-20-10-6-18(16-29)7-11-20/h6-15,33H,17H2,1-5H3,(H2,30,31,34)
InChIKeyNDXBSTUMSAXDGA-UHFFFAOYSA-N
MW502.57 g/mol
LogP7.32
Rot. Bonds7

About 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea

1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea (PubChem CID 102116612) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea
PubChem CID102116612
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H30N4O5/c1-27(2,3)17-28(4,5)19-8-12-21(13-9-19)37-25-14-22(24(33)15-23(25)32(35)36)31-26(34)30-20-10-6-18(16-29)7-11-20/h6-15,33H,17H2,1-5H3,(H2,30,31,34)
InChIKeyNDXBSTUMSAXDGA-UHFFFAOYSA-N
XLogP7.32
TPSA137.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]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

4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19173109
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 58587415
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
N-(4-cyanophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108519444
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
CID 126674515
1-(4-amino-5-chloro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea
CID 14548767

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea (CID 102116612) is 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea is CC(C)(C)CC(C)(C)c1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea?
The InChIKey is NDXBSTUMSAXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-27(2,3)17-28(4,5)19-8-12-21(13-9-19)37-25-14-22(24(33)15-23(25)32(35)36)31-26(34)30-20-10-6-18(16-29)7-11-20/h6-15,33H,17H2,1-5H3,(H2,30,31,34).
What are the key properties of 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea?
1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea has a molecular weight of 502.57 g/mol, XLogP of 7.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 102116612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).