4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid

C26H29NO4 — CID 139577696

IUPAC4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid
SMILESCCCN(CCC)c1ccc2c(C)c(/C=C/Cc3ccc(C(=O)O)cc3)c(=O)oc2c1
InChIInChI=1S/C26H29NO4/c1-4-15-27(16-5-2)21-13-14-22-18(3)23(26(30)31-24(22)17-21)8-6-7-19-9-11-20(12-10-19)25(28)29/h6,8-14,17H,4-5,7,15-16H2,1-3H3,(H,28,29)/b8-6+
InChIKeyIEECMZOVZRBRQG-SOFGYWHQSA-N
MW419.52 g/mol
LogP5.68
Rot. Bonds9

About 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid

4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid (PubChem CID 139577696) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid
PubChem CID139577696
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid
SMILESCCCN(CCC)c1ccc2c(C)c(/C=C/Cc3ccc(C(=O)O)cc3)c(=O)oc2c1
InChIInChI=1S/C26H29NO4/c1-4-15-27(16-5-2)21-13-14-22-18(3)23(26(30)31-24(22)17-21)8-6-7-19-9-11-20(12-10-19)25(28)29/h6,8-14,17H,4-5,7,15-16H2,1-3H3,(H,28,29)/b8-6+
InChIKeyIEECMZOVZRBRQG-SOFGYWHQSA-N
XLogP5.68
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid (CID 139577696) is 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid is CCCN(CCC)c1ccc2c(C)c(/C=C/Cc3ccc(C(=O)O)cc3)c(=O)oc2c1.
What is the InChIKey of 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid?
The InChIKey is IEECMZOVZRBRQG-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H29NO4/c1-4-15-27(16-5-2)21-13-14-22-18(3)23(26(30)31-24(22)17-21)8-6-7-19-9-11-20(12-10-19)25(28)29/h6,8-14,17H,4-5,7,15-16H2,1-3H3,(H,28,29)/b8-6+.
What are the key properties of 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid?
4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid has a molecular weight of 419.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid is sourced from PubChem (CID 139577696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).