ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate

C19H22N2O3 — CID 22892551

IUPACethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(C)c2ccc(N(CC)CC)cc2O1
InChIInChI=1S/C19H22N2O3/c1-5-21(6-2)14-8-9-15-13(4)10-17(24-18(15)11-14)16(12-20)19(22)23-7-3/h8-11H,5-7H2,1-4H3/b17-16+
InChIKeyVTLLRQQRCFIJEF-WUKNDPDISA-N
MW326.40 g/mol
LogP3.67
Rot. Bonds5

About ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate (PubChem CID 22892551) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
PubChem CID22892551
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(C)c2ccc(N(CC)CC)cc2O1
InChIInChI=1S/C19H22N2O3/c1-5-21(6-2)14-8-9-15-13(4)10-17(24-18(15)11-14)16(12-20)19(22)23-7-3/h8-11H,5-7H2,1-4H3/b17-16+
InChIKeyVTLLRQQRCFIJEF-WUKNDPDISA-N
XLogP3.67
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate
CID 12748915
2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile
CID 72594727
(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile
CID 162641041
ethyl 2-chromen-2-ylidene-2-cyanoacetate
CID 72730174
ethyl (2Z)-2-chromen-2-ylidene-2-cyanoacetate
CID 14344797
(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 59032438
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile
CID 59032448
(2Z)-2-[2-[(E)-[7-[ethyl(methyl)amino]-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanenitrile
CID 59080156
ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 175647610
5-(4-butyl-7-chlorochromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;5-(4-butyl-7-phenylmethoxychromen-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;ethyl (2Z)-2-(7-amino-4-methylchromen-2-ylidene)-2-cyanoacetate;ethyl (2Z)-2-cyano-2-[3-cyano-7-(diethylamino)chromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-[7-(diethylamino)-4-methoxychromen-2-ylidene]acetate;ethyl (2Z)-2-cyano-2-(9-ethyl-4-methyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)acetate
CID 161284302

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate (CID 22892551) is ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(C)c2ccc(N(CC)CC)cc2O1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate?
The InChIKey is VTLLRQQRCFIJEF-WUKNDPDISA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-21(6-2)14-8-9-15-13(4)10-17(24-18(15)11-14)16(12-20)19(22)23-7-3/h8-11H,5-7H2,1-4H3/b17-16+.
What are the key properties of ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate has a molecular weight of 326.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate is sourced from PubChem (CID 22892551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).