2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid

C21H22O3 — CID 68685222

IUPAC2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid
SMILESO=C(O)C=C1CCCC(c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C21H22O3/c22-21(23)14-17-7-4-8-19(13-17)18-9-11-20(12-10-18)24-15-16-5-2-1-3-6-16/h1-3,5-6,9-12,14,19H,4,7-8,13,15H2,(H,22,23)
InChIKeyBRAPZFDRMREQHG-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.93
Rot. Bonds5

About 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid

2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid (PubChem CID 68685222) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid
PubChem CID68685222
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid
SMILESO=C(O)C=C1CCCC(c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C21H22O3/c22-21(23)14-17-7-4-8-19(13-17)18-9-11-20(12-10-18)24-15-16-5-2-1-3-6-16/h1-3,5-6,9-12,14,19H,4,7-8,13,15H2,(H,22,23)
InChIKeyBRAPZFDRMREQHG-UHFFFAOYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21084282
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157
(5S)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 91514351
(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid
CID 82307300
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid
CID 117100164
2-(4-phenylmethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7919823
2-[1-hydroxy-2-(4-phenylmethoxyphenyl)cyclohexyl]acetic acid
CID 91366946
3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid?
The IUPAC name of 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid (CID 68685222) is 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid.
What is the SMILES notation for 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid?
The canonical SMILES for 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid is O=C(O)C=C1CCCC(c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid?
The InChIKey is BRAPZFDRMREQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c22-21(23)14-17-7-4-8-19(13-17)18-9-11-20(12-10-18)24-15-16-5-2-1-3-6-16/h1-3,5-6,9-12,14,19H,4,7-8,13,15H2,(H,22,23).
What are the key properties of 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid?
2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid has a molecular weight of 322.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid is sourced from PubChem (CID 68685222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).