3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid

C25H21NO6 — CID 71583923

IUPAC3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid
SMILESCc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C25H21NO6/c1-13-17-10-19-16-7-2-3-8-20(16)31-22(19)12-21(17)32-25(30)18(13)11-23(27)26-15-6-4-5-14(9-15)24(28)29/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyOSNWMBJOOQHQGB-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.61
Rot. Bonds4

About 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid

3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid (PubChem CID 71583923) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid
PubChem CID71583923
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid
SMILESCc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C25H21NO6/c1-13-17-10-19-16-7-2-3-8-20(16)31-22(19)12-21(17)32-25(30)18(13)11-23(27)26-15-6-4-5-14(9-15)24(28)29/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyOSNWMBJOOQHQGB-UHFFFAOYSA-N
XLogP4.61
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid (CID 71583923) is 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid is Cc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4.
What is the InChIKey of 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid?
The InChIKey is OSNWMBJOOQHQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-13-17-10-19-16-7-2-3-8-20(16)31-22(19)12-21(17)32-25(30)18(13)11-23(27)26-15-6-4-5-14(9-15)24(28)29/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid?
3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid has a molecular weight of 431.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 71583923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).