(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate

C28H39FO4 — CID 23220712

IUPAC(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCC)cc2)cc1F
InChIInChI=1S/C28H39FO4/c1-3-5-7-9-11-13-21-32-27-19-14-23(22-26(27)29)28(30)33-25-17-15-24(16-18-25)31-20-12-10-8-6-4-2/h14-19,22H,3-13,20-21H2,1-2H3
InChIKeyRGQIPBQZTSQXCI-UHFFFAOYSA-N
MW458.61 g/mol
LogP8.13
Rot. Bonds17

About (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate

(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate (PubChem CID 23220712) has the molecular formula C28H39FO4 and a molecular weight of 458.61 g/mol. Its IUPAC name is (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Name(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
PubChem CID23220712
Molecular FormulaC28H39FO4
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCC)cc2)cc1F
InChIInChI=1S/C28H39FO4/c1-3-5-7-9-11-13-21-32-27-19-14-23(22-26(27)29)28(30)33-25-17-15-24(16-18-25)31-20-12-10-8-6-4-2/h14-19,22H,3-13,20-21H2,1-2H3
InChIKeyRGQIPBQZTSQXCI-UHFFFAOYSA-N
XLogP8.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 58.13
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-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[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-[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-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate?
The IUPAC name of (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate (CID 23220712) is (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate.
What is the SMILES notation for (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate?
The canonical SMILES for (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCC)cc2)cc1F.
What is the InChIKey of (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate?
The InChIKey is RGQIPBQZTSQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FO4/c1-3-5-7-9-11-13-21-32-27-19-14-23(22-26(27)29)28(30)33-25-17-15-24(16-18-25)31-20-12-10-8-6-4-2/h14-19,22H,3-13,20-21H2,1-2H3.
What are the key properties of (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate?
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate has a molecular weight of 458.61 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate is sourced from PubChem (CID 23220712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).