4-(4-phenylphenyl)cyclohexane-1-carboxylate

C19H19O2- — CID 4620485

IUPAC4-(4-phenylphenyl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C19H20O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,20,21)/p-1
InChIKeyLBTWQJBAENCWKC-UHFFFAOYSA-M
MW279.36 g/mol
LogP3.38
Rot. Bonds3

About 4-(4-phenylphenyl)cyclohexane-1-carboxylate

4-(4-phenylphenyl)cyclohexane-1-carboxylate (PubChem CID 4620485) has the molecular formula C19H19O2- and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-(4-phenylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-(4-phenylphenyl)cyclohexane-1-carboxylate
PubChem CID4620485
Molecular FormulaC19H19O2-
Molecular Weight279.36 g/mol
Exact Mass279.14
IUPAC Name4-(4-phenylphenyl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C19H20O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,20,21)/p-1
InChIKeyLBTWQJBAENCWKC-UHFFFAOYSA-M
XLogP3.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 4-(4-phenylphenyl)cyclohexane-1-carboxylate (CID 4620485) is 4-(4-phenylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 4-(4-phenylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 4-(4-phenylphenyl)cyclohexane-1-carboxylate is O=C([O-])C1CCC(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 4-(4-phenylphenyl)cyclohexane-1-carboxylate?
The InChIKey is LBTWQJBAENCWKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,20,21)/p-1.
What are the key properties of 4-(4-phenylphenyl)cyclohexane-1-carboxylate?
4-(4-phenylphenyl)cyclohexane-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 4620485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).