1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C31H36Cl2N2O — CID 19935134

IUPAC1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC1CCC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H36Cl2N2O/c1-20(2)27-6-5-7-28(21(3)4)29(27)35-30(36)34-26-16-18-31(19-17-26,22-8-12-24(32)13-9-22)23-10-14-25(33)15-11-23/h5-15,20-21,26H,16-19H2,1-4H3,(H2,34,35,36)
InChIKeyWAWIKGGOFJSQHR-UHFFFAOYSA-N
MW523.55 g/mol
LogP9.29
Rot. Bonds6

About 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 19935134) has the molecular formula C31H36Cl2N2O and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID19935134
Molecular FormulaC31H36Cl2N2O
Molecular Weight523.55 g/mol
Exact Mass522.22
IUPAC Name1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC1CCC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H36Cl2N2O/c1-20(2)27-6-5-7-28(21(3)4)29(27)35-30(36)34-26-16-18-31(19-17-26,22-8-12-24(32)13-9-22)23-10-14-25(33)15-11-23/h5-15,20-21,26H,16-19H2,1-4H3,(H2,34,35,36)
InChIKeyWAWIKGGOFJSQHR-UHFFFAOYSA-N
XLogP9.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 19935134) is 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is WAWIKGGOFJSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O/c1-20(2)27-6-5-7-28(21(3)4)29(27)35-30(36)34-26-16-18-31(19-17-26,22-8-12-24(32)13-9-22)23-10-14-25(33)15-11-23/h5-15,20-21,26H,16-19H2,1-4H3,(H2,34,35,36).
What are the key properties of 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 523.55 g/mol, XLogP of 9.29, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 19935134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).