methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate

C26H34ClFO4 — CID 166761430

IUPACmethyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate
SMILESC=C1CC(C)CC(CCCOc2cc(F)c(C(=O)C3CCCCC3C(=O)OC)cc2Cl)C1
InChIInChI=1S/C26H34ClFO4/c1-16-11-17(2)13-18(12-16)7-6-10-32-24-15-23(28)21(14-22(24)27)25(29)19-8-4-5-9-20(19)26(30)31-3/h14-15,17-20H,1,4-13H2,2-3H3
InChIKeyLLYMLFABHJSMHE-UHFFFAOYSA-N
MW465.01 g/mol
LogP6.79
Rot. Bonds8

About methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate

methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate (PubChem CID 166761430) has the molecular formula C26H34ClFO4 and a molecular weight of 465.01 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate
PubChem CID166761430
Molecular FormulaC26H34ClFO4
Molecular Weight465.01 g/mol
Exact Mass464.21
IUPAC Namemethyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate
SMILESC=C1CC(C)CC(CCCOc2cc(F)c(C(=O)C3CCCCC3C(=O)OC)cc2Cl)C1
InChIInChI=1S/C26H34ClFO4/c1-16-11-17(2)13-18(12-16)7-6-10-32-24-15-23(28)21(14-22(24)27)25(29)19-8-4-5-9-20(19)26(30)31-3/h14-15,17-20H,1,4-13H2,2-3H3
InChIKeyLLYMLFABHJSMHE-UHFFFAOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide
CID 130457847
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
CID 126636591
5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-sulfonylbenzamide
CID 122601326
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
CID 174800125
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
CID 123438827
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate
CID 146443318
4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 140665983
methyl 2-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]amino]-2-phenylacetate
CID 167488516
(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate
CID 145265878
(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid
CID 130192317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate (CID 166761430) is methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate is C=C1CC(C)CC(CCCOc2cc(F)c(C(=O)C3CCCCC3C(=O)OC)cc2Cl)C1.
What is the InChIKey of methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate?
The InChIKey is LLYMLFABHJSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFO4/c1-16-11-17(2)13-18(12-16)7-6-10-32-24-15-23(28)21(14-22(24)27)25(29)19-8-4-5-9-20(19)26(30)31-3/h14-15,17-20H,1,4-13H2,2-3H3.
What are the key properties of methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate?
methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate has a molecular weight of 465.01 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-fluoro-4-[3-(3-methyl-5-methylidenecyclohexyl)propoxy]benzoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166761430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).