2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C18H15NO5 — CID 68676880

IUPAC2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(C)oc(=O)c1C(=O)C=Cc1cccc(OCC#N)c1
InChIInChI=1S/C18H15NO5/c1-12-10-16(22-2)17(18(21)24-12)15(20)7-6-13-4-3-5-14(11-13)23-9-8-19/h3-7,10-11H,9H2,1-2H3
InChIKeyGTFDUWGFPRTLJX-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.76
Rot. Bonds6

About 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 68676880) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID68676880
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(C)oc(=O)c1C(=O)C=Cc1cccc(OCC#N)c1
InChIInChI=1S/C18H15NO5/c1-12-10-16(22-2)17(18(21)24-12)15(20)7-6-13-4-3-5-14(11-13)23-9-8-19/h3-7,10-11H,9H2,1-2H3
InChIKeyGTFDUWGFPRTLJX-UHFFFAOYSA-N
XLogP2.76
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 23131894
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032
methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
CID 136611320
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
CID 59255535
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 68676880) is 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is COc1cc(C)oc(=O)c1C(=O)C=Cc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is GTFDUWGFPRTLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-12-10-16(22-2)17(18(21)24-12)15(20)7-6-13-4-3-5-14(11-13)23-9-8-19/h3-7,10-11H,9H2,1-2H3.
What are the key properties of 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 325.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 68676880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).