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

C20H15ClO4 — CID 3890557

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
SMILESCc1ccc2c(COC(=O)C=Cc3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C20H15ClO4/c1-13-6-8-16-15(11-20(23)25-18(16)10-13)12-24-19(22)9-7-14-4-2-3-5-17(14)21/h2-11H,12H2,1H3
InChIKeyRULOYDYYHZOJCP-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.51
Rot. Bonds4

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

(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate (PubChem CID 3890557) 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 3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
PubChem CID3890557
Molecular FormulaC20H15ClO4
Molecular Weight354.79 g/mol
Exact Mass354.07
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
SMILESCc1ccc2c(COC(=O)C=Cc3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C20H15ClO4/c1-13-6-8-16-15(11-20(23)25-18(16)10-13)12-24-19(22)9-7-14-4-2-3-5-17(14)21/h2-11H,12H2,1H3
InChIKeyRULOYDYYHZOJCP-UHFFFAOYSA-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'}

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4264790
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 6061968
(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5033244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate (CID 3890557) is (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate is Cc1ccc2c(COC(=O)C=Cc3ccccc3Cl)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is RULOYDYYHZOJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO4/c1-13-6-8-16-15(11-20(23)25-18(16)10-13)12-24-19(22)9-7-14-4-2-3-5-17(14)21/h2-11H,12H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate?
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-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 3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3890557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).