methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate

C22H27FO3 — CID 141230105

IUPACmethyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccccc2C(=O)OC)c(OC)c1F
InChIInChI=1S/C22H27FO3/c1-4-5-6-7-8-11-16-14-15-18(21(25-2)20(16)23)17-12-9-10-13-19(17)22(24)26-3/h9-10,12-15H,4-8,11H2,1-3H3
InChIKeyZXAKAVKSANEAAF-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.80
Rot. Bonds9

About methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate

methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate (PubChem CID 141230105) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
PubChem CID141230105
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Namemethyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccccc2C(=O)OC)c(OC)c1F
InChIInChI=1S/C22H27FO3/c1-4-5-6-7-8-11-16-14-15-18(21(25-2)20(16)23)17-12-9-10-13-19(17)22(24)26-3/h9-10,12-15H,4-8,11H2,1-3H3
InChIKeyZXAKAVKSANEAAF-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
CID 141230121
methyl 2-(3-fluoro-2-methoxy-4-methylphenyl)benzoate
CID 141230077
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
CID 86127214
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
2-docosylbenzenecarboperoxoic acid
CID 90868590
3-hexyl-2-methoxybenzoic acid
CID 90189065
2-methoxy-3-pentylbenzoic acid
CID 67238338
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate?
The IUPAC name of methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate (CID 141230105) is methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate?
The canonical SMILES for methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate is CCCCCCCc1ccc(-c2ccccc2C(=O)OC)c(OC)c1F.
What is the InChIKey of methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate?
The InChIKey is ZXAKAVKSANEAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c1-4-5-6-7-8-11-16-14-15-18(21(25-2)20(16)23)17-12-9-10-13-19(17)22(24)26-3/h9-10,12-15H,4-8,11H2,1-3H3.
What are the key properties of methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate?
methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate has a molecular weight of 358.45 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate is sourced from PubChem (CID 141230105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).