2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate

C18H15NO5 — CID 86642027

IUPAC2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc2c(=O)cc(C)oc12)C(=O)OCCC#N
InChIInChI=1S/C18H15NO5/c1-11-9-16(21)14-6-3-5-13(17(14)24-11)10-15(12(2)20)18(22)23-8-4-7-19/h3,5-6,9-10H,4,8H2,1-2H3/b15-10-
InChIKeyCBCQRGQKVDTSNJ-GDNBJRDFSA-N
MW325.32 g/mol
LogP2.53
Rot. Bonds5

About 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate

2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate (PubChem CID 86642027) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
PubChem CID86642027
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc2c(=O)cc(C)oc12)C(=O)OCCC#N
InChIInChI=1S/C18H15NO5/c1-11-9-16(21)14-6-3-5-13(17(14)24-11)10-15(12(2)20)18(22)23-8-4-7-19/h3,5-6,9-10H,4,8H2,1-2H3/b15-10-
InChIKeyCBCQRGQKVDTSNJ-GDNBJRDFSA-N
XLogP2.53
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
CID 67342865
cyclobutylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
CID 66991437
2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
CID 162224937
2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
CID 142085056
2-methyl-8-[(E)-prop-1-enyl]chromen-4-one
CID 57438887
8-[2-[(2-methoxyphenyl)methyl]but-1-enyl]-2-methylchromen-4-one
CID 91582125
2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 68598108
8-amino-2-methylchromen-4-one
CID 147973217
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70532563
2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70070367

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate (CID 86642027) is 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1cccc2c(=O)cc(C)oc12)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
The InChIKey is CBCQRGQKVDTSNJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11-9-16(21)14-6-3-5-13(17(14)24-11)10-15(12(2)20)18(22)23-8-4-7-19/h3,5-6,9-10H,4,8H2,1-2H3/b15-10-.
What are the key properties of 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate?
2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate has a molecular weight of 325.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 86642027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).