(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C21H18O6 — CID 1181224

IUPAC(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C21H18O6/c1-13-10-21(23)27-19-12-16(5-7-17(13)19)26-20(22)9-4-14-11-15(24-2)6-8-18(14)25-3/h4-12H,1-3H3/b9-4+
InChIKeyYXZNFHYVYNVDAQ-RUDMXATFSA-N
MW366.37 g/mol
LogP3.74
Rot. Bonds5

About (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 1181224) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID1181224
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C21H18O6/c1-13-10-21(23)27-19-12-16(5-7-17(13)19)26-20(22)9-4-14-11-15(24-2)6-8-18(14)25-3/h4-12H,1-3H3/b9-4+
InChIKeyYXZNFHYVYNVDAQ-RUDMXATFSA-N
XLogP3.74
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)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

(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(4-methyl-2-oxochromen-7-yl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207707
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
(4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 16591387
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847
7-[2-(2,4-dimethoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 7967883
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 16591388

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 1181224) is (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YXZNFHYVYNVDAQ-RUDMXATFSA-N. The full InChI is InChI=1S/C21H18O6/c1-13-10-21(23)27-19-12-16(5-7-17(13)19)26-20(22)9-4-14-11-15(24-2)6-8-18(14)25-3/h4-12H,1-3H3/b9-4+.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 366.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 1181224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).