(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C23H19NO5 — CID 7537314

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1
InChIInChI=1S/C23H19NO5/c1-14-7-8-20-18(11-21(25)29-22(20)15(14)2)13-28-23(26)17(12-24)9-16-5-4-6-19(10-16)27-3/h4-11H,13H2,1-3H3/b17-9+
InChIKeyHXCQYKGWVZQYOE-RQZCQDPDSA-N
MW389.41 g/mol
LogP4.07
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7537314) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7537314
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1
InChIInChI=1S/C23H19NO5/c1-14-7-8-20-18(11-21(25)29-22(20)15(14)2)13-28-23(26)17(12-24)9-16-5-4-6-19(10-16)27-3/h4-11H,13H2,1-3H3/b17-9+
InChIKeyHXCQYKGWVZQYOE-RQZCQDPDSA-N
XLogP4.07
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)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
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 3940627
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6071156
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908896
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 7537314) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(\C#N)C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is HXCQYKGWVZQYOE-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H19NO5/c1-14-7-8-20-18(11-21(25)29-22(20)15(14)2)13-28-23(26)17(12-24)9-16-5-4-6-19(10-16)27-3/h4-11H,13H2,1-3H3/b17-9+.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).