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

C26H23NO6 — CID 71584028

IUPAC3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid
SMILESCc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C26H23NO6/c1-14-17(9-10-24(28)27-16-6-4-5-15(11-16)25(29)30)26(31)33-22-13-23-20(12-19(14)22)18-7-2-3-8-21(18)32-23/h4-6,11-13H,2-3,7-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyLTTVGFZHAGJRQR-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.00
Rot. Bonds5

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

3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid (PubChem CID 71584028) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid
PubChem CID71584028
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid
SMILESCc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C26H23NO6/c1-14-17(9-10-24(28)27-16-6-4-5-15(11-16)25(29)30)26(31)33-22-13-23-20(12-19(14)22)18-7-2-3-8-21(18)32-23/h4-6,11-13H,2-3,7-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyLTTVGFZHAGJRQR-UHFFFAOYSA-N
XLogP5.00
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 55.00
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

3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid
CID 71584136
N-(3-methoxypropyl)-3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanamide
CID 4869784
3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 707762
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanamide
CID 41009923
ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
CID 6237174
N-cyclopropyl-3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzamide
CID 55462019
(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851207
2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
CID 3327050
N-(2-methoxyethyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
CID 4967923
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 71584254
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid (CID 71584028) is 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid is Cc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4.
What is the InChIKey of 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid?
The InChIKey is LTTVGFZHAGJRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-14-17(9-10-24(28)27-16-6-4-5-15(11-16)25(29)30)26(31)33-22-13-23-20(12-19(14)22)18-7-2-3-8-21(18)32-23/h4-6,11-13H,2-3,7-10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid?
3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid has a molecular weight of 445.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 71584028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).