4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid

C27H17NO4 — CID 10526098

IUPAC4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIInChI=1S/C27H17NO4/c29-24-16-25(32-26-21(24)8-4-9-22(26)27(30)31)19-7-3-5-17(15-19)11-13-20-14-12-18-6-1-2-10-23(18)28-20/h1-16H,(H,30,31)/b13-11+
InChIKeyZECLHDRRSBEUDJ-ACCUITESSA-N
MW419.44 g/mol
LogP5.88
Rot. Bonds4

About 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid

4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid (PubChem CID 10526098) has the molecular formula C27H17NO4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid
PubChem CID10526098
Molecular FormulaC27H17NO4
Molecular Weight419.44 g/mol
Exact Mass419.12
IUPAC Name4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIInChI=1S/C27H17NO4/c29-24-16-25(32-26-21(24)8-4-9-22(26)27(30)31)19-7-3-5-17(15-19)11-13-20-14-12-18-6-1-2-10-23(18)28-20/h1-16H,(H,30,31)/b13-11+
InChIKeyZECLHDRRSBEUDJ-ACCUITESSA-N
XLogP5.88
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid?
The IUPAC name of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid (CID 10526098) is 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid?
The canonical SMILES for 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid is O=C(O)c1cccc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12.
What is the InChIKey of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid?
The InChIKey is ZECLHDRRSBEUDJ-ACCUITESSA-N. The full InChI is InChI=1S/C27H17NO4/c29-24-16-25(32-26-21(24)8-4-9-22(26)27(30)31)19-7-3-5-17(15-19)11-13-20-14-12-18-6-1-2-10-23(18)28-20/h1-16H,(H,30,31)/b13-11+.
What are the key properties of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid?
4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-8-carboxylic acid is sourced from PubChem (CID 10526098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).