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

C27H28Cl2N2O2 — CID 6107010

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
SMILESCCOc1ccc(NC(=O)N(CCc2ccc(Cl)cc2Cl)C/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C27H28Cl2N2O2/c1-3-33-25-13-11-24(12-14-25)30-27(32)31(16-15-22-9-10-23(28)18-26(22)29)19-20(2)17-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,30,32)/b20-17+
InChIKeyPOFJULSRJMZFFV-LVZFUZTISA-N
MW483.44 g/mol
LogP7.57
Rot. Bonds9

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

1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea (PubChem CID 6107010) has the molecular formula C27H28Cl2N2O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
PubChem CID6107010
Molecular FormulaC27H28Cl2N2O2
Molecular Weight483.44 g/mol
Exact Mass482.15
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
SMILESCCOc1ccc(NC(=O)N(CCc2ccc(Cl)cc2Cl)C/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C27H28Cl2N2O2/c1-3-33-25-13-11-24(12-14-25)30-27(32)31(16-15-22-9-10-23(28)18-26(22)29)19-20(2)17-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,30,32)/b20-17+
InChIKeyPOFJULSRJMZFFV-LVZFUZTISA-N
XLogP7.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea
CID 42697640
1-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-phenylurea
CID 42697597
2-[acetyl-[2-(2,4-dichlorophenyl)ethyl]amino]-N-(4-chlorophenyl)acetamide
CID 113167057
1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42709110
2,2-dichloro-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 42657339
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]pentanamide
CID 42709118
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-phenylurea
CID 42697732
(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 5387707
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea
CID 42724352
N'-[(2,4-dichlorophenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 2244299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea (CID 6107010) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea is CCOc1ccc(NC(=O)N(CCc2ccc(Cl)cc2Cl)C/C(C)=C/c2ccccc2)cc1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The InChIKey is POFJULSRJMZFFV-LVZFUZTISA-N. The full InChI is InChI=1S/C27H28Cl2N2O2/c1-3-33-25-13-11-24(12-14-25)30-27(32)31(16-15-22-9-10-23(28)18-26(22)29)19-20(2)17-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,30,32)/b20-17+.
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea has a molecular weight of 483.44 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 6107010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).