1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea

C29H20Br2N4O3 — CID 140898809

IUPAC1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea
SMILES[C-]#[N+]c1ccc(Oc2cc(NC(=O)Nc3ccc(C)c(Oc4ccc(C#N)c(Br)c4)c3)ccc2C)cc1Br
InChIInChI=1S/C29H20Br2N4O3/c1-17-4-7-20(12-27(17)37-22-9-6-19(16-32)24(30)14-22)34-29(36)35-21-8-5-18(2)28(13-21)38-23-10-11-26(33-3)25(31)15-23/h4-15H,1-2H3,(H2,34,35,36)
InChIKeyJIMAYHAPEGVBTA-UHFFFAOYSA-N
MW632.31 g/mol
LogP9.48
Rot. Bonds6

About 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea

1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea (PubChem CID 140898809) has the molecular formula C29H20Br2N4O3 and a molecular weight of 632.31 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea
PubChem CID140898809
Molecular FormulaC29H20Br2N4O3
Molecular Weight632.31 g/mol
Exact Mass629.99
IUPAC Name1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea
SMILES[C-]#[N+]c1ccc(Oc2cc(NC(=O)Nc3ccc(C)c(Oc4ccc(C#N)c(Br)c4)c3)ccc2C)cc1Br
InChIInChI=1S/C29H20Br2N4O3/c1-17-4-7-20(12-27(17)37-22-9-6-19(16-32)24(30)14-22)34-29(36)35-21-8-5-18(2)28(13-21)38-23-10-11-26(33-3)25(31)15-23/h4-15H,1-2H3,(H2,34,35,36)
InChIKeyJIMAYHAPEGVBTA-UHFFFAOYSA-N
XLogP9.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.31
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea?
The IUPAC name of 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea (CID 140898809) is 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea.
What is the SMILES notation for 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea?
The canonical SMILES for 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea is [C-]#[N+]c1ccc(Oc2cc(NC(=O)Nc3ccc(C)c(Oc4ccc(C#N)c(Br)c4)c3)ccc2C)cc1Br.
What is the InChIKey of 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea?
The InChIKey is JIMAYHAPEGVBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N4O3/c1-17-4-7-20(12-27(17)37-22-9-6-19(16-32)24(30)14-22)34-29(36)35-21-8-5-18(2)28(13-21)38-23-10-11-26(33-3)25(31)15-23/h4-15H,1-2H3,(H2,34,35,36).
What are the key properties of 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea?
1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea has a molecular weight of 632.31 g/mol, XLogP of 9.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea is sourced from PubChem (CID 140898809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).