[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate

C29H29F3O6 — CID 67677838

IUPAC[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)OC)cc3F)cc2F)cc1F
InChIInChI=1S/C29H29F3O6/c1-3-4-5-6-7-8-15-36-27-14-9-19(16-26(27)32)22-12-10-20(17-24(22)30)37-28(33)23-13-11-21(18-25(23)31)38-29(34)35-2/h9-14,16-18H,3-8,15H2,1-2H3
InChIKeyWAUUCGULFCUINL-UHFFFAOYSA-N
MW530.54 g/mol
LogP7.87
Rot. Bonds12

About [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate

[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate (PubChem CID 67677838) has the molecular formula C29H29F3O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate
PubChem CID67677838
Molecular FormulaC29H29F3O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)OC)cc3F)cc2F)cc1F
InChIInChI=1S/C29H29F3O6/c1-3-4-5-6-7-8-15-36-27-14-9-19(16-26(27)32)22-12-10-20(17-24(22)30)37-28(33)23-13-11-21(18-25(23)31)38-29(34)35-2/h9-14,16-18H,3-8,15H2,1-2H3
InChIKeyWAUUCGULFCUINL-UHFFFAOYSA-N
XLogP7.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
CID 67677156
[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101116761
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate?
The IUPAC name of [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate (CID 67677838) is [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate.
What is the SMILES notation for [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate?
The canonical SMILES for [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)OC)cc3F)cc2F)cc1F.
What is the InChIKey of [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate?
The InChIKey is WAUUCGULFCUINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O6/c1-3-4-5-6-7-8-15-36-27-14-9-19(16-26(27)32)22-12-10-20(17-24(22)30)37-28(33)23-13-11-21(18-25(23)31)38-29(34)35-2/h9-14,16-18H,3-8,15H2,1-2H3.
What are the key properties of [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate?
[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate has a molecular weight of 530.54 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate is sourced from PubChem (CID 67677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).