(4-methylphenyl) 3-fluoro-4-pentoxybenzoate

C19H21FO3 — CID 71386436

IUPAC(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1F
InChIInChI=1S/C19H21FO3/c1-3-4-5-12-22-18-11-8-15(13-17(18)20)19(21)23-16-9-6-14(2)7-10-16/h6-11,13H,3-5,12H2,1-2H3
InChIKeyYOEJMDSUGZFQRW-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.92
Rot. Bonds7

About (4-methylphenyl) 3-fluoro-4-pentoxybenzoate

(4-methylphenyl) 3-fluoro-4-pentoxybenzoate (PubChem CID 71386436) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (4-methylphenyl) 3-fluoro-4-pentoxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
PubChem CID71386436
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1F
InChIInChI=1S/C19H21FO3/c1-3-4-5-12-22-18-11-8-15(13-17(18)20)19(21)23-16-9-6-14(2)7-10-16/h6-11,13H,3-5,12H2,1-2H3
InChIKeyYOEJMDSUGZFQRW-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[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
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-fluoro-4-pentoxybenzoate?
The IUPAC name of (4-methylphenyl) 3-fluoro-4-pentoxybenzoate (CID 71386436) is (4-methylphenyl) 3-fluoro-4-pentoxybenzoate.
What is the SMILES notation for (4-methylphenyl) 3-fluoro-4-pentoxybenzoate?
The canonical SMILES for (4-methylphenyl) 3-fluoro-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1F.
What is the InChIKey of (4-methylphenyl) 3-fluoro-4-pentoxybenzoate?
The InChIKey is YOEJMDSUGZFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-3-4-5-12-22-18-11-8-15(13-17(18)20)19(21)23-16-9-6-14(2)7-10-16/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of (4-methylphenyl) 3-fluoro-4-pentoxybenzoate?
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate has a molecular weight of 316.37 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-fluoro-4-pentoxybenzoate is sourced from PubChem (CID 71386436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).