ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate

C22H19NO3 — CID 3690007

IUPACethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1C=C(c2ccccc2)Oc2cc(C)cc(C)c21
InChIInChI=1S/C22H19NO3/c1-4-25-22(24)18(13-23)17-12-19(16-8-6-5-7-9-16)26-20-11-14(2)10-15(3)21(17)20/h5-12H,4H2,1-3H3
InChIKeyQMGVGDITQZABMY-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.58
Rot. Bonds3

About ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate

ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate (PubChem CID 3690007) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
PubChem CID3690007
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Nameethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1C=C(c2ccccc2)Oc2cc(C)cc(C)c21
InChIInChI=1S/C22H19NO3/c1-4-25-22(24)18(13-23)17-12-19(16-8-6-5-7-9-16)26-20-11-14(2)10-15(3)21(17)20/h5-12H,4H2,1-3H3
InChIKeyQMGVGDITQZABMY-UHFFFAOYSA-N
XLogP4.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
CID 3291845
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
ethyl (2Z)-2-chromen-2-ylidene-2-cyanoacetate
CID 14344797
ethyl 2-chromen-2-ylidene-2-cyanoacetate
CID 72730174
ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate
CID 12748915
(2Z)-2-cyano-2-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]acetamide
CID 6211948
ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
CID 102193852
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
CID 22892551
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate
CID 18531239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate (CID 3690007) is ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate is CCOC(=O)C(C#N)=C1C=C(c2ccccc2)Oc2cc(C)cc(C)c21.
What is the InChIKey of ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate?
The InChIKey is QMGVGDITQZABMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-4-25-22(24)18(13-23)17-12-19(16-8-6-5-7-9-16)26-20-11-14(2)10-15(3)21(17)20/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate?
ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate has a molecular weight of 345.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate is sourced from PubChem (CID 3690007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).