4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid

C29H29FO3 — CID 59442699

IUPAC4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCC(OCC2CC2)(c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C29H29FO3/c30-26-14-10-23(11-15-26)22-8-12-25(13-9-22)29(33-20-21-6-7-21)18-16-28(17-19-29,27(31)32)24-4-2-1-3-5-24/h1-5,8-15,21H,6-7,16-20H2,(H,31,32)
InChIKeyBENZVTVOMONINE-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.71
Rot. Bonds7

About 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid

4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid (PubChem CID 59442699) has the molecular formula C29H29FO3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid
PubChem CID59442699
Molecular FormulaC29H29FO3
Molecular Weight444.55 g/mol
Exact Mass444.21
IUPAC Name4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCC(OCC2CC2)(c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C29H29FO3/c30-26-14-10-23(11-15-26)22-8-12-25(13-9-22)29(33-20-21-6-7-21)18-16-28(17-19-29,27(31)32)24-4-2-1-3-5-24/h1-5,8-15,21H,6-7,16-20H2,(H,31,32)
InChIKeyBENZVTVOMONINE-UHFFFAOYSA-N
XLogP6.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid (CID 59442699) is 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid is O=C(O)C1(c2ccccc2)CCC(OCC2CC2)(c2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid?
The InChIKey is BENZVTVOMONINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FO3/c30-26-14-10-23(11-15-26)22-8-12-25(13-9-22)29(33-20-21-6-7-21)18-16-28(17-19-29,27(31)32)24-4-2-1-3-5-24/h1-5,8-15,21H,6-7,16-20H2,(H,31,32).
What are the key properties of 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid has a molecular weight of 444.55 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-4-[4-(4-fluorophenyl)phenyl]-1-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).