3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea

C29H25BrCl2N2O — CID 42657018

IUPAC3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(CCC(c1ccccc1)c1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H25BrCl2N2O/c30-24-12-14-25(15-13-24)33-29(35)34(20-21-11-16-27(31)28(32)19-21)18-17-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,19,26H,17-18,20H2,(H,33,35)
InChIKeyNMPGLSPWHZJJJA-UHFFFAOYSA-N
MW568.34 g/mol
LogP9.01
Rot. Bonds8

About 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea

3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea (PubChem CID 42657018) has the molecular formula C29H25BrCl2N2O and a molecular weight of 568.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
PubChem CID42657018
Molecular FormulaC29H25BrCl2N2O
Molecular Weight568.34 g/mol
Exact Mass566.05
IUPAC Name3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(CCC(c1ccccc1)c1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H25BrCl2N2O/c30-24-12-14-25(15-13-24)33-29(35)34(20-21-11-16-27(31)28(32)19-21)18-17-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,19,26H,17-18,20H2,(H,33,35)
InChIKeyNMPGLSPWHZJJJA-UHFFFAOYSA-N
XLogP9.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.34
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 5108231
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 4541691
N-(4-bromophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2598783
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-methoxyphenyl)urea
CID 47815544
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea
CID 47815545
1-(3,3-diphenylpropyl)-3-(4-methylphenyl)-1-(2-methylpropyl)urea
CID 69028236
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide
CID 126213007
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-pyridin-3-ylurea
CID 47815542
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
3-(3-acetylphenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 52821871
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697897

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea (CID 42657018) is 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea is O=C(Nc1ccc(Br)cc1)N(CCC(c1ccccc1)c1ccccc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
The InChIKey is NMPGLSPWHZJJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl2N2O/c30-24-12-14-25(15-13-24)33-29(35)34(20-21-11-16-27(31)28(32)19-21)18-17-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,19,26H,17-18,20H2,(H,33,35).
What are the key properties of 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea has a molecular weight of 568.34 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 42657018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).