[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate

C26H25FO4 — CID 170080398

IUPAC[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
SMILESCCC(C)COC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(C)c(F)c3)cc2)cc1
InChIInChI=1S/C26H25FO4/c1-4-17(2)16-30-25(28)21-9-7-19(8-10-21)20-11-13-23(14-12-20)31-26(29)22-6-5-18(3)24(27)15-22/h5-15,17H,4,16H2,1-3H3
InChIKeyBXBYQAYOGMDRAW-UHFFFAOYSA-N
MW420.48 g/mol
LogP6.22
Rot. Bonds7

About [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate

[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate (PubChem CID 170080398) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
PubChem CID170080398
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
SMILESCCC(C)COC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(C)c(F)c3)cc2)cc1
InChIInChI=1S/C26H25FO4/c1-4-17(2)16-30-25(28)21-9-7-19(8-10-21)20-11-13-23(14-12-20)31-26(29)22-6-5-18(3)24(27)15-22/h5-15,17H,4,16H2,1-3H3
InChIKeyBXBYQAYOGMDRAW-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 56.22
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

[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14645456
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(3-methylpentoxycarbonyl)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 14533601
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate
CID 139686909

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate (CID 170080398) is [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate is CCC(C)COC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(C)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate?
The InChIKey is BXBYQAYOGMDRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-4-17(2)16-30-25(28)21-9-7-19(8-10-21)20-11-13-23(14-12-20)31-26(29)22-6-5-18(3)24(27)15-22/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate?
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate has a molecular weight of 420.48 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 170080398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).