4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one

C18H13NO4 — CID 136866903

IUPAC4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C\c2ccnc3ccccc23)c(=O)o1
InChIInChI=1S/C18H13NO4/c1-11-10-16(21)17(18(22)23-11)15(20)7-6-12-8-9-19-14-5-3-2-4-13(12)14/h2-10,21H,1H3/b7-6-
InChIKeyQRCJPMFLWMKQPG-SREVYHEPSA-N
MW307.31 g/mol
LogP3.10
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one (PubChem CID 136866903) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
PubChem CID136866903
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C\c2ccnc3ccccc23)c(=O)o1
InChIInChI=1S/C18H13NO4/c1-11-10-16(21)17(18(22)23-11)15(20)7-6-12-8-9-19-14-5-3-2-4-13(12)14/h2-10,21H,1H3/b7-6-
InChIKeyQRCJPMFLWMKQPG-SREVYHEPSA-N
XLogP3.10
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135621894
4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135677198
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567619
(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10383167
4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
CID 136651970
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
4-hydroxy-6-methyl-3-[(E)-3-(2-propoxynaphthalen-1-yl)prop-2-enoyl]pyran-2-one
CID 135789483
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one (CID 136866903) is 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C\c2ccnc3ccccc23)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one?
The InChIKey is QRCJPMFLWMKQPG-SREVYHEPSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11-10-16(21)17(18(22)23-11)15(20)7-6-12-8-9-19-14-5-3-2-4-13(12)14/h2-10,21H,1H3/b7-6-.
What are the key properties of 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one has a molecular weight of 307.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one is sourced from PubChem (CID 136866903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).