(2-formyl-6-methoxyphenyl) 3-fluorobenzoate

C15H11FO4 — CID 39199689

IUPAC(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
SMILESCOc1cccc(C=O)c1OC(=O)c1cccc(F)c1
InChIInChI=1S/C15H11FO4/c1-19-13-7-3-5-11(9-17)14(13)20-15(18)10-4-2-6-12(16)8-10/h2-9H,1H3
InChIKeyNBSNDBSYZHGKMK-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.87
Rot. Bonds4

About (2-formyl-6-methoxyphenyl) 3-fluorobenzoate

(2-formyl-6-methoxyphenyl) 3-fluorobenzoate (PubChem CID 39199689) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is (2-formyl-6-methoxyphenyl) 3-fluorobenzoate.

Molecular Properties

Compound Name(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
PubChem CID39199689
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
SMILESCOc1cccc(C=O)c1OC(=O)c1cccc(F)c1
InChIInChI=1S/C15H11FO4/c1-19-13-7-3-5-11(9-17)14(13)20-15(18)10-4-2-6-12(16)8-10/h2-9H,1H3
InChIKeyNBSNDBSYZHGKMK-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
(2-formyl-6-methoxyphenyl) 2-chloro-6-fluorobenzoate
CID 39199800
(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
CID 23012226
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
4-fluoro-2-methoxybenzaldehyde
CID 2774537
methyl 3-fluorobenzoate
CID 521184
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(5-fluoro-2-methoxyphenyl)-(3-fluorophenyl)methanone
CID 43339656
(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
CID 802015

Frequently Asked Questions

What is the IUPAC name of (2-formyl-6-methoxyphenyl) 3-fluorobenzoate?
The IUPAC name of (2-formyl-6-methoxyphenyl) 3-fluorobenzoate (CID 39199689) is (2-formyl-6-methoxyphenyl) 3-fluorobenzoate.
What is the SMILES notation for (2-formyl-6-methoxyphenyl) 3-fluorobenzoate?
The canonical SMILES for (2-formyl-6-methoxyphenyl) 3-fluorobenzoate is COc1cccc(C=O)c1OC(=O)c1cccc(F)c1.
What is the InChIKey of (2-formyl-6-methoxyphenyl) 3-fluorobenzoate?
The InChIKey is NBSNDBSYZHGKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4/c1-19-13-7-3-5-11(9-17)14(13)20-15(18)10-4-2-6-12(16)8-10/h2-9H,1H3.
What are the key properties of (2-formyl-6-methoxyphenyl) 3-fluorobenzoate?
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate has a molecular weight of 274.25 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-6-methoxyphenyl) 3-fluorobenzoate is sourced from PubChem (CID 39199689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).