ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate

C22H21N3O4 — CID 71167341

IUPACethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1Nc2ccccc2C(CC(=O)OC)N1c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(27)17(14-23)21-24-18-12-8-7-11-16(18)19(13-20(26)28-2)25(21)15-9-5-4-6-10-15/h4-12,19,24H,3,13H2,1-2H3
InChIKeyUNFMQWFQSUGXFM-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate

ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate (PubChem CID 71167341) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate
PubChem CID71167341
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1Nc2ccccc2C(CC(=O)OC)N1c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(27)17(14-23)21-24-18-12-8-7-11-16(18)19(13-20(26)28-2)25(21)15-9-5-4-6-10-15/h4-12,19,24H,3,13H2,1-2H3
InChIKeyUNFMQWFQSUGXFM-UHFFFAOYSA-N
XLogP3.52
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate with MolForge

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Related Compounds

methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 15514924
methyl 2-(2-oxo-3-propyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10989080
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-(2,5-dioxo-3-phenylimidazolidin-4-yl)acetate
CID 44614200
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
CID 7005958
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate
CID 102078670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate (CID 71167341) is ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate is CCOC(=O)C(C#N)=C1Nc2ccccc2C(CC(=O)OC)N1c1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate?
The InChIKey is UNFMQWFQSUGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-29-22(27)17(14-23)21-24-18-12-8-7-11-16(18)19(13-20(26)28-2)25(21)15-9-5-4-6-10-15/h4-12,19,24H,3,13H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate?
ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate has a molecular weight of 391.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate is sourced from PubChem (CID 71167341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).