[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate

C21H23ClO4 — CID 90735176

IUPAC[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate
SMILESCC(=O)OC1(Oc2ccc(OCc3ccccc3)c(Cl)c2)CCCCC1
InChIInChI=1S/C21H23ClO4/c1-16(23)25-21(12-6-3-7-13-21)26-18-10-11-20(19(22)14-18)24-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
InChIKeyYHCFSTIBLCOSJO-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.52
Rot. Bonds6

About [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate

[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate (PubChem CID 90735176) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate
PubChem CID90735176
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate
SMILESCC(=O)OC1(Oc2ccc(OCc3ccccc3)c(Cl)c2)CCCCC1
InChIInChI=1S/C21H23ClO4/c1-16(23)25-21(12-6-3-7-13-21)26-18-10-11-20(19(22)14-18)24-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
InChIKeyYHCFSTIBLCOSJO-UHFFFAOYSA-N
XLogP5.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-phenylmethoxyphenyl)methyl]cyclohexan-1-ol
CID 143036793
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
3-amino-1-(3-chloro-4-phenylmethoxyphenyl)propan-1-one
CID 117468024
4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174506002
2-chloro-1-(2-methylpropoxy)-4-phenylmethoxybenzene
CID 50888745
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate?
The IUPAC name of [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate (CID 90735176) is [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate.
What is the SMILES notation for [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate?
The canonical SMILES for [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate is CC(=O)OC1(Oc2ccc(OCc3ccccc3)c(Cl)c2)CCCCC1.
What is the InChIKey of [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate?
The InChIKey is YHCFSTIBLCOSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-16(23)25-21(12-6-3-7-13-21)26-18-10-11-20(19(22)14-18)24-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3.
What are the key properties of [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate?
[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate has a molecular weight of 374.86 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate is sourced from PubChem (CID 90735176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).