1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea

C30H26Cl2N2O — CID 42709927

IUPAC1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
SMILESC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(Cl)cc1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26Cl2N2O/c1-22(19-23-11-5-2-6-12-23)21-34(30(35)33-28-18-17-26(31)20-27(28)32)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29H,21H2,1H3,(H,33,35)/b22-19+
InChIKeySWPWPYZRPSFUEU-ZBJSNUHESA-N
MW501.46 g/mol
LogP8.72
Rot. Bonds7

About 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea

1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea (PubChem CID 42709927) has the molecular formula C30H26Cl2N2O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
PubChem CID42709927
Molecular FormulaC30H26Cl2N2O
Molecular Weight501.46 g/mol
Exact Mass500.14
IUPAC Name1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
SMILESC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(Cl)cc1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26Cl2N2O/c1-22(19-23-11-5-2-6-12-23)21-34(30(35)33-28-18-17-26(31)20-27(28)32)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29H,21H2,1H3,(H,33,35)/b22-19+
InChIKeySWPWPYZRPSFUEU-ZBJSNUHESA-N
XLogP8.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea
CID 42702397
2-[butan-2-yl-[(2,4-dichlorophenyl)carbamoyl]amino]acetic acid
CID 61181038
3-[acetyl(1-phenylethyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113119048
3-(2,4-dichlorophenyl)-1-ethyl-1-phenylurea
CID 108991553
2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
CID 54590276
1-(2,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 4586942
1-butyl-3-(2,4-dichlorophenyl)-1-phenylurea
CID 51062904
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4260124
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
CID 6107010
N-(2,4-dichlorophenyl)-2-[[2-oxo-2-(1-phenylethylamino)ethyl]-propylamino]acetamide
CID 55354113

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The IUPAC name of 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea (CID 42709927) is 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The canonical SMILES for 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea is C/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(Cl)cc1Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The InChIKey is SWPWPYZRPSFUEU-ZBJSNUHESA-N. The full InChI is InChI=1S/C30H26Cl2N2O/c1-22(19-23-11-5-2-6-12-23)21-34(30(35)33-28-18-17-26(31)20-27(28)32)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29H,21H2,1H3,(H,33,35)/b22-19+.
What are the key properties of 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea has a molecular weight of 501.46 g/mol, XLogP of 8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 42709927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).