(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate

C27H28O4 — CID 126185466

IUPAC(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
SMILESCOc1ccccc1OCc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H28O4/c1-29-25-9-5-6-10-26(25)30-19-20-11-13-23(14-12-20)27(28)31-24-17-15-22(16-18-24)21-7-3-2-4-8-21/h5-6,9-18,21H,2-4,7-8,19H2,1H3
InChIKeyPTIWQPULGVHJFO-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.54
Rot. Bonds7

About (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate

(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate (PubChem CID 126185466) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
PubChem CID126185466
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
SMILESCOc1ccccc1OCc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H28O4/c1-29-25-9-5-6-10-26(25)30-19-20-11-13-23(14-12-20)27(28)31-24-17-15-22(16-18-24)21-7-3-2-4-8-21/h5-6,9-18,21H,2-4,7-8,19H2,1H3
InChIKeyPTIWQPULGVHJFO-UHFFFAOYSA-N
XLogP6.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
(3-acetylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126184010
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
CID 58782300
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate?
The IUPAC name of (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate (CID 126185466) is (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate.
What is the SMILES notation for (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate?
The canonical SMILES for (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate is COc1ccccc1OCc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate?
The InChIKey is PTIWQPULGVHJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-29-25-9-5-6-10-26(25)30-19-20-11-13-23(14-12-20)27(28)31-24-17-15-22(16-18-24)21-7-3-2-4-8-21/h5-6,9-18,21H,2-4,7-8,19H2,1H3.
What are the key properties of (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate?
(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate is sourced from PubChem (CID 126185466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).