(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H13FO5 — CID 18280346

IUPAC(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2oc3ccc(F)cc3c2C)cc1
InChIInChI=1S/C18H13FO5/c1-10-14-9-12(19)5-8-15(14)24-16(10)18(21)23-13-6-3-11(4-7-13)17(20)22-2/h3-9H,1-2H3
InChIKeyYRFFQPYLTKXEMG-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.89
Rot. Bonds3

About (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 18280346) has the molecular formula C18H13FO5 and a molecular weight of 328.30 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID18280346
Molecular FormulaC18H13FO5
Molecular Weight328.30 g/mol
Exact Mass328.07
IUPAC Name(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2oc3ccc(F)cc3c2C)cc1
InChIInChI=1S/C18H13FO5/c1-10-14-9-12(19)5-8-15(14)24-16(10)18(21)23-13-6-3-11(4-7-13)17(20)22-2/h3-9H,1-2H3
InChIKeyYRFFQPYLTKXEMG-UHFFFAOYSA-N
XLogP3.89
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 2964614
N'-(4-fluorobenzoyl)-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 7732767
5-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8935487
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606798
(3,4-dimethylphenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723127
(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 7956861
5-fluoro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79675667
methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate
CID 2120093
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
ethyl 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 47257353
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
CID 105112935

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 18280346) is (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is COC(=O)c1ccc(OC(=O)c2oc3ccc(F)cc3c2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YRFFQPYLTKXEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO5/c1-10-14-9-12(19)5-8-15(14)24-16(10)18(21)23-13-6-3-11(4-7-13)17(20)22-2/h3-9H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18280346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).