3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea

C29H26BrClN2O — CID 5108231

IUPAC3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
SMILESO=C(Nc1cccc(Br)c1)N(CCC(c1ccccc1)c1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C29H26BrClN2O/c30-25-15-9-16-26(20-25)32-29(34)33(21-24-14-7-8-17-28(24)31)19-18-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-17,20,27H,18-19,21H2,(H,32,34)
InChIKeyQQNVCGSCELORKX-UHFFFAOYSA-N
MW533.90 g/mol
LogP8.36
Rot. Bonds8

About 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea

3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea (PubChem CID 5108231) has the molecular formula C29H26BrClN2O and a molecular weight of 533.90 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
PubChem CID5108231
Molecular FormulaC29H26BrClN2O
Molecular Weight533.90 g/mol
Exact Mass532.09
IUPAC Name3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
SMILESO=C(Nc1cccc(Br)c1)N(CCC(c1ccccc1)c1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C29H26BrClN2O/c30-25-15-9-16-26(20-25)32-29(34)33(21-24-14-7-8-17-28(24)31)19-18-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-17,20,27H,18-19,21H2,(H,32,34)
InChIKeyQQNVCGSCELORKX-UHFFFAOYSA-N
XLogP8.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.90
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 4541691
3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 42657018
N-(3-bromophenyl)-3-(2-chlorophenyl)propanamide
CID 17252222
3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 1057498
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005
3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(3-acetylphenyl)acetamide
CID 113162643
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518
N-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]benzamide
CID 19916424
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
The IUPAC name of 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea (CID 5108231) is 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
The canonical SMILES for 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea is O=C(Nc1cccc(Br)c1)N(CCC(c1ccccc1)c1ccccc1)Cc1ccccc1Cl.
What is the InChIKey of 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
The InChIKey is QQNVCGSCELORKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN2O/c30-25-15-9-16-26(20-25)32-29(34)33(21-24-14-7-8-17-28(24)31)19-18-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-17,20,27H,18-19,21H2,(H,32,34).
What are the key properties of 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea?
3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea has a molecular weight of 533.90 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 5108231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).