4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid

C27H17NO4 — CID 10598159

IUPAC4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIInChI=1S/C27H17NO4/c29-24-16-26(32-25-13-10-20(27(30)31)15-22(24)25)19-6-3-4-17(14-19)8-11-21-12-9-18-5-1-2-7-23(18)28-21/h1-16H,(H,30,31)/b11-8+
InChIKeyYKSLUJQRTVEPOZ-DHZHZOJOSA-N
MW419.44 g/mol
LogP5.88
Rot. Bonds4

About 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid

4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid (PubChem CID 10598159) 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-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid
PubChem CID10598159
Molecular FormulaC27H17NO4
Molecular Weight419.44 g/mol
Exact Mass419.12
IUPAC Name4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIInChI=1S/C27H17NO4/c29-24-16-26(32-25-13-10-20(27(30)31)15-22(24)25)19-6-3-4-17(14-19)8-11-21-12-9-18-5-1-2-7-23(18)28-21/h1-16H,(H,30,31)/b11-8+
InChIKeyYKSLUJQRTVEPOZ-DHZHZOJOSA-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-6-carboxylic acid?
The IUPAC name of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid (CID 10598159) is 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid is O=C(O)c1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1.
What is the InChIKey of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid?
The InChIKey is YKSLUJQRTVEPOZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H17NO4/c29-24-16-26(32-25-13-10-20(27(30)31)15-22(24)25)19-6-3-4-17(14-19)8-11-21-12-9-18-5-1-2-7-23(18)28-21/h1-16H,(H,30,31)/b11-8+.
What are the key properties of 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-carboxylic acid?
4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]chromene-6-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-6-carboxylic acid is sourced from PubChem (CID 10598159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).