(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

C20H15ClO4 — CID 2121546

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc2c(COC(=O)/C=C/c3ccc(Cl)cc3)cc(=O)oc2c1
InChIInChI=1S/C20H15ClO4/c1-13-2-8-17-15(11-20(23)25-18(17)10-13)12-24-19(22)9-5-14-3-6-16(21)7-4-14/h2-11H,12H2,1H3/b9-5+
InChIKeyLZFLGVTYZOWTOW-WEVVVXLNSA-N
MW354.79 g/mol
LogP4.51
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2121546) has the molecular formula C20H15ClO4 and a molecular weight of 354.79 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2121546
Molecular FormulaC20H15ClO4
Molecular Weight354.79 g/mol
Exact Mass354.07
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc2c(COC(=O)/C=C/c3ccc(Cl)cc3)cc(=O)oc2c1
InChIInChI=1S/C20H15ClO4/c1-13-2-8-17-15(11-20(23)25-18(17)10-13)12-24-19(22)9-5-14-3-6-16(21)7-4-14/h2-11H,12H2,1H3/b9-5+
InChIKeyLZFLGVTYZOWTOW-WEVVVXLNSA-N
XLogP4.51
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)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-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557
(7-methyl-2-oxochromen-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4264790
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7923726
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663087

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2121546) is (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1ccc2c(COC(=O)/C=C/c3ccc(Cl)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LZFLGVTYZOWTOW-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H15ClO4/c1-13-2-8-17-15(11-20(23)25-18(17)10-13)12-24-19(22)9-5-14-3-6-16(21)7-4-14/h2-11H,12H2,1H3/b9-5+.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 354.79 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2121546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).