benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate

C27H28O3 — CID 18655707

IUPACbenzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H28O3/c28-27(30-20-22-9-5-2-6-10-22)25-13-11-23(12-14-25)24-15-17-26(18-16-24)29-19-21-7-3-1-4-8-21/h1-10,15-18,23,25H,11-14,19-20H2
InChIKeyAZNNDDOHBHMIFZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.28
Rot. Bonds7

About benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate

benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 18655707) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
PubChem CID18655707
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Namebenzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H28O3/c28-27(30-20-22-9-5-2-6-10-22)25-13-11-23(12-14-25)24-15-17-26(18-16-24)29-19-21-7-3-1-4-8-21/h1-10,15-18,23,25H,11-14,19-20H2
InChIKeyAZNNDDOHBHMIFZ-UHFFFAOYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate
CID 154763552
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21084282
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate
CID 163210413
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate (CID 18655707) is benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1CCC(c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is AZNNDDOHBHMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c28-27(30-20-22-9-5-2-6-10-22)25-13-11-23(12-14-25)24-15-17-26(18-16-24)29-19-21-7-3-1-4-8-21/h1-10,15-18,23,25H,11-14,19-20H2.
What are the key properties of benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate?
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18655707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).