methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate

C22H16O4 — CID 10882473

IUPACmethyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cc3cc(C)ccc3o2)c2cccccc1-2
InChIInChI=1S/C22H16O4/c1-13-8-9-19-14(10-13)11-20(26-19)21(23)17-12-18(22(24)25-2)16-7-5-3-4-6-15(16)17/h3-12H,1-2H3
InChIKeyHHGQMOPUCIPWBY-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.86
Rot. Bonds3

About methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate

methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate (PubChem CID 10882473) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate
PubChem CID10882473
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Namemethyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cc3cc(C)ccc3o2)c2cccccc1-2
InChIInChI=1S/C22H16O4/c1-13-8-9-19-14(10-13)11-20(26-19)21(23)17-12-18(22(24)25-2)16-7-5-3-4-6-15(16)17/h3-12H,1-2H3
InChIKeyHHGQMOPUCIPWBY-UHFFFAOYSA-N
XLogP4.86
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-(3-methylazulen-1-yl)methanone
CID 11055263
(4-methoxy-2-methylphenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105084721
(2,3-dichlorophenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 115807979
(2-fluoro-4-methoxyphenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725880
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
(2-chlorofuran-3-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 106691307
(5-bromo-1-benzofuran-2-yl)-(2-methoxy-5-methylphenyl)methanone
CID 29076010
(3-bromo-2-chlorophenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 115808186
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
(2-bromo-4-fluorophenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 115808106
N-[(2-hydroxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115598745

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate?
The IUPAC name of methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate (CID 10882473) is methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate.
What is the SMILES notation for methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate?
The canonical SMILES for methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate is COC(=O)c1cc(C(=O)c2cc3cc(C)ccc3o2)c2cccccc1-2.
What is the InChIKey of methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate?
The InChIKey is HHGQMOPUCIPWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-13-8-9-19-14(10-13)11-20(26-19)21(23)17-12-18(22(24)25-2)16-7-5-3-4-6-15(16)17/h3-12H,1-2H3.
What are the key properties of methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate?
methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-1-benzofuran-2-carbonyl)azulene-1-carboxylate is sourced from PubChem (CID 10882473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).