3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid

C23H19NO6 — CID 71584136

IUPAC3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)Nc4cccc(C(=O)O)c4)c(C)c3cc2c1C
InChIInChI=1S/C23H19NO6/c1-11-13(3)29-19-10-20-17(8-16(11)19)12(2)18(23(28)30-20)9-21(25)24-15-6-4-5-14(7-15)22(26)27/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJOTIDCBZJKCENR-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.34
Rot. Bonds4

About 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid

3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid (PubChem CID 71584136) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid
PubChem CID71584136
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)Nc4cccc(C(=O)O)c4)c(C)c3cc2c1C
InChIInChI=1S/C23H19NO6/c1-11-13(3)29-19-10-20-17(8-16(11)19)12(2)18(23(28)30-20)9-21(25)24-15-6-4-5-14(7-15)22(26)27/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJOTIDCBZJKCENR-UHFFFAOYSA-N
XLogP4.34
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid
CID 71584028
ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 6226439
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
N-(oxolan-2-ylmethyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839490
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
3-methyl-2-[[2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 3492051
N-(4-acetylphenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6226173
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 40816335
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid (CID 71584136) is 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid is Cc1oc2cc3oc(=O)c(CC(=O)Nc4cccc(C(=O)O)c4)c(C)c3cc2c1C.
What is the InChIKey of 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid?
The InChIKey is JOTIDCBZJKCENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-11-13(3)29-19-10-20-17(8-16(11)19)12(2)18(23(28)30-20)9-21(25)24-15-6-4-5-14(7-15)22(26)27/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid?
3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid has a molecular weight of 405.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 71584136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).