(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C23H20N2O4 — CID 3651459

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCc1ccc2c(COC(=O)C(C#N)=Cc3ccc(N(C)C)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H20N2O4/c1-15-4-9-20-18(12-22(26)29-21(20)10-15)14-28-23(27)17(13-24)11-16-5-7-19(8-6-16)25(2)3/h4-12H,14H2,1-3H3
InChIKeyWSUQUWFRGWHZTB-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.82
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 3651459) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID3651459
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCc1ccc2c(COC(=O)C(C#N)=Cc3ccc(N(C)C)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H20N2O4/c1-15-4-9-20-18(12-22(26)29-21(20)10-15)14-28-23(27)17(13-24)11-16-5-7-19(8-6-16)25(2)3/h4-12H,14H2,1-3H3
InChIKeyWSUQUWFRGWHZTB-UHFFFAOYSA-N
XLogP3.82
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990523
(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915326
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990450
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537314
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 3651459) is (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is Cc1ccc2c(COC(=O)C(C#N)=Cc3ccc(N(C)C)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is WSUQUWFRGWHZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-15-4-9-20-18(12-22(26)29-21(20)10-15)14-28-23(27)17(13-24)11-16-5-7-19(8-6-16)25(2)3/h4-12H,14H2,1-3H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 3651459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).