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

C29H29F3O4 — CID 89124813

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

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

[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate (PubChem CID 89124813) has the molecular formula C29H29F3O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
PubChem CID89124813
Molecular FormulaC29H29F3O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
SMILESCCOCc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C29H29F3O4/c1-3-35-17-18-4-15-26(25(30)16-18)36-29(33)21-7-5-19(6-8-21)23-13-14-24(28(32)27(23)31)20-9-11-22(34-2)12-10-20/h4-8,13-16,20,22H,3,9-12,17H2,1-2H3
InChIKeyQAMIIWPWIKMPTG-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)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124812
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
CID 70946173
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 89124871
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol
CID 143908669
2,3-difluoro-1-(4-methoxycyclohexyl)-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749423
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
The IUPAC name of [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate (CID 89124813) is [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate is CCOCc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
The InChIKey is QAMIIWPWIKMPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O4/c1-3-35-17-18-4-15-26(25(30)16-18)36-29(33)21-7-5-19(6-8-21)23-13-14-24(28(32)27(23)31)20-9-11-22(34-2)12-10-20/h4-8,13-16,20,22H,3,9-12,17H2,1-2H3.
What are the key properties of [4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate?
[4-(ethoxymethyl)-2-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)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate is sourced from PubChem (CID 89124813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).