2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid

C21H17NO5 — CID 162712695

IUPAC2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid
SMILESCCCNc1ccc2cc(-c3cc4ccc(C(=O)O)cc4o3)c(=O)oc2c1
InChIInChI=1S/C21H17NO5/c1-2-7-22-15-6-5-12-8-16(21(25)27-18(12)11-15)19-9-13-3-4-14(20(23)24)10-17(13)26-19/h3-6,8-11,22H,2,7H2,1H3,(H,23,24)
InChIKeyFUACQQJXDQVRHD-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.73
Rot. Bonds5

About 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid

2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid (PubChem CID 162712695) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid
PubChem CID162712695
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid
SMILESCCCNc1ccc2cc(-c3cc4ccc(C(=O)O)cc4o3)c(=O)oc2c1
InChIInChI=1S/C21H17NO5/c1-2-7-22-15-6-5-12-8-16(21(25)27-18(12)11-15)19-9-13-3-4-14(20(23)24)10-17(13)26-19/h3-6,8-11,22H,2,7H2,1H3,(H,23,24)
InChIKeyFUACQQJXDQVRHD-UHFFFAOYSA-N
XLogP4.73
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(fluoromethylamino)-N-methyl-2-oxochromene-3-carboxamide
CID 163723697
N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide
CID 166082844
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
CID 162712739
2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117179444
7-(ethylamino)-2-oxochromene-3-carbaldehyde
CID 89125523
6-(propylcarbamoyl)naphthalene-2-carboxylic acid
CID 139642234
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
1-[4-(propylamino)phenyl]ethanone
CID 7304598
3-[5-(ethylamino)-2-fluorophenyl]chromen-2-one
CID 91688920
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
3-chloro-4-(propylamino)benzoic acid
CID 63089109

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid (CID 162712695) is 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid is CCCNc1ccc2cc(-c3cc4ccc(C(=O)O)cc4o3)c(=O)oc2c1.
What is the InChIKey of 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid?
The InChIKey is FUACQQJXDQVRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-2-7-22-15-6-5-12-8-16(21(25)27-18(12)11-15)19-9-13-3-4-14(20(23)24)10-17(13)26-19/h3-6,8-11,22H,2,7H2,1H3,(H,23,24).
What are the key properties of 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid?
2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-7-(propylamino)chromen-3-yl]-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 162712695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).