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

C29H23F3O4 — CID 89124625

IUPAC[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate
SMILESCCOCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(OC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C29H23F3O4/c1-3-35-17-21-5-4-20(16-26(21)30)18-6-12-23(13-7-18)36-29(33)25-15-14-24(27(31)28(25)32)19-8-10-22(34-2)11-9-19/h4-16H,3,17H2,1-2H3
InChIKeyBALRBFPQOUMJSB-UHFFFAOYSA-N
MW492.49 g/mol
LogP7.20
Rot. Bonds8

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

[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate (PubChem CID 89124625) has the molecular formula C29H23F3O4 and a molecular weight of 492.49 g/mol. Its IUPAC name is [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate
PubChem CID89124625
Molecular FormulaC29H23F3O4
Molecular Weight492.49 g/mol
Exact Mass492.15
IUPAC Name[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate
SMILESCCOCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(OC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C29H23F3O4/c1-3-35-17-21-5-4-20(16-26(21)30)18-6-12-23(13-7-18)36-29(33)25-15-14-24(27(31)28(25)32)19-8-10-22(34-2)11-9-19/h4-16H,3,17H2,1-2H3
InChIKeyBALRBFPQOUMJSB-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 ≤ 500492.49
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

1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 70946204
[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124812
[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
CID 147599534
2,3-difluoro-4-(4-methoxyphenyl)benzoic acid
CID 19911004
[2-fluoro-4-(4-methoxyphenyl)phenyl]methanol
CID 11207006
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 89124858
[4-(acetyloxymethyl)phenyl] 2,3-difluoro-4-(4-methylphenyl)benzoate;[2,3-difluoro-4-(methoxymethyl)phenyl] 4-(4-methylphenyl)benzoate;[4-(2,3-difluoro-4-methylphenyl)phenyl] 4-ethylbenzoate;(4-ethyl-3-fluorophenyl) 2-fluoro-4-(4-methylphenyl)benzoate;[3-fluoro-4-(2-oxopropyl)phenyl] 4-(3-fluoro-4-methylphenyl)benzoate
CID 158798584
2-fluoro-1-(3-fluoro-4-pentylphenyl)-4-(4-methoxyphenyl)benzene
CID 23391170
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 89124833
(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
CID 102878337

Frequently Asked Questions

What is the IUPAC name of [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate?
The IUPAC name of [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate (CID 89124625) is [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate.
What is the SMILES notation for [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate?
The canonical SMILES for [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate is CCOCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(OC)cc4)c(F)c3F)cc2)cc1F.
What is the InChIKey of [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate?
The InChIKey is BALRBFPQOUMJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O4/c1-3-35-17-21-5-4-20(16-26(21)30)18-6-12-23(13-7-18)36-29(33)25-15-14-24(27(31)28(25)32)19-8-10-22(34-2)11-9-19/h4-16H,3,17H2,1-2H3.
What are the key properties of [4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate?
[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate has a molecular weight of 492.49 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-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate is sourced from PubChem (CID 89124625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).