[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate

C29H29F3O4 — CID 89124812

IUPAC[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
SMILESCCOCc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C29H29F3O4/c1-3-35-17-21-10-13-23(16-26(21)30)36-29(33)20-6-4-18(5-7-20)24-14-15-25(28(32)27(24)31)19-8-11-22(34-2)12-9-19/h4-7,10,13-16,19,22H,3,8-9,11-12,17H2,1-2H3
InChIKeyHLNXQRWKTVEUDW-UHFFFAOYSA-N
MW498.54 g/mol
LogP7.20
Rot. Bonds8

About [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate

[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate (PubChem CID 89124812) has the molecular formula C29H29F3O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
PubChem CID89124812
Molecular FormulaC29H29F3O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
SMILESCCOCc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C29H29F3O4/c1-3-35-17-21-10-13-23(16-26(21)30)36-29(33)20-6-4-18(5-7-20)24-14-15-25(28(32)27(24)31)19-8-11-22(34-2)12-9-19/h4-7,10,13-16,19,22H,3,8-9,11-12,17H2,1-2H3
InChIKeyHLNXQRWKTVEUDW-UHFFFAOYSA-N
XLogP7.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 57.20
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-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
CID 70946173
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate
CID 89124625
1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946090
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208
1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89124531
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
The IUPAC name of [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate (CID 89124812) is [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate is CCOCc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)cc1F.
What is the InChIKey of [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
The InChIKey is HLNXQRWKTVEUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O4/c1-3-35-17-21-10-13-23(16-26(21)30)36-29(33)20-6-4-18(5-7-20)24-14-15-25(28(32)27(24)31)19-8-11-22(34-2)12-9-19/h4-7,10,13-16,19,22H,3,8-9,11-12,17H2,1-2H3.
What are the key properties of [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate is sourced from PubChem (CID 89124812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).