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

C19H22N2O4 — CID 12748915

IUPACethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(N(CC)CC)Oc2cc(OC)ccc21
InChIInChI=1S/C19H22N2O4/c1-5-21(6-2)18-11-15(16(12-20)19(22)24-7-3)14-9-8-13(23-4)10-17(14)25-18/h8-11H,5-7H2,1-4H3/b16-15+
InChIKeyONFQWCDCELIFSJ-FOCLMDBBSA-N
MW342.40 g/mol
LogP3.11
Rot. Bonds6

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

ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate (PubChem CID 12748915) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate
PubChem CID12748915
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(N(CC)CC)Oc2cc(OC)ccc21
InChIInChI=1S/C19H22N2O4/c1-5-21(6-2)18-11-15(16(12-20)19(22)24-7-3)14-9-8-13(23-4)10-17(14)25-18/h8-11H,5-7H2,1-4H3/b16-15+
InChIKeyONFQWCDCELIFSJ-FOCLMDBBSA-N
XLogP3.11
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
CID 22892551
ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate
CID 11782936
ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
CID 3690007
(2Z)-2-cyano-2-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]acetamide
CID 6211948
2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (2Z)-2-chromen-2-ylidene-2-cyanoacetate
CID 14344797
ethyl 2-chromen-2-ylidene-2-cyanoacetate
CID 72730174
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 5354444

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate (CID 12748915) is ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(N(CC)CC)Oc2cc(OC)ccc21.
What is the InChIKey of ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate?
The InChIKey is ONFQWCDCELIFSJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-5-21(6-2)18-11-15(16(12-20)19(22)24-7-3)14-9-8-13(23-4)10-17(14)25-18/h8-11H,5-7H2,1-4H3/b16-15+.
What are the key properties of ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate?
ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate has a molecular weight of 342.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate is sourced from PubChem (CID 12748915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).