[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate

C32H39FO4 — CID 19846982

IUPAC[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C32H39FO4/c1-3-5-7-8-9-11-22-35-28-17-12-25(13-18-28)26-14-19-29(20-15-26)37-32(34)27-16-21-31(30(33)24-27)36-23-10-6-4-2/h12-21,24H,3-11,22-23H2,1-2H3
InChIKeyNHNLKLGFBWJJOI-UHFFFAOYSA-N
MW506.66 g/mol
LogP9.02
Rot. Bonds16

About [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate

[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate (PubChem CID 19846982) has the molecular formula C32H39FO4 and a molecular weight of 506.66 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
PubChem CID19846982
Molecular FormulaC32H39FO4
Molecular Weight506.66 g/mol
Exact Mass506.28
IUPAC Name[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C32H39FO4/c1-3-5-7-8-9-11-22-35-28-17-12-25(13-18-28)26-14-19-29(20-15-26)37-32(34)27-16-21-31(30(33)24-27)36-23-10-6-4-2/h12-21,24H,3-11,22-23H2,1-2H3
InChIKeyNHNLKLGFBWJJOI-UHFFFAOYSA-N
XLogP9.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(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-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate (CID 19846982) is [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate?
The InChIKey is NHNLKLGFBWJJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FO4/c1-3-5-7-8-9-11-22-35-28-17-12-25(13-18-28)26-14-19-29(20-15-26)37-32(34)27-16-21-31(30(33)24-27)36-23-10-6-4-2/h12-21,24H,3-11,22-23H2,1-2H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate?
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate has a molecular weight of 506.66 g/mol, XLogP of 9.02, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate is sourced from PubChem (CID 19846982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).