(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

C22H19ClO5 — CID 155552462

IUPAC(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClO5/c1-3-26-19-10-9-17-14(2)12-21(25)28-22(17)18(19)13-27-20(24)11-6-15-4-7-16(23)8-5-15/h4-12H,3,13H2,1-2H3/b11-6+
InChIKeyHORXKGSALCYLNX-IZZDOVSWSA-N
MW398.84 g/mol
LogP4.91
Rot. Bonds6

About (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 155552462) has the molecular formula C22H19ClO5 and a molecular weight of 398.84 g/mol. Its IUPAC name is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID155552462
Molecular FormulaC22H19ClO5
Molecular Weight398.84 g/mol
Exact Mass398.09
IUPAC Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClO5/c1-3-26-19-10-9-17-14(2)12-21(25)28-22(17)18(19)13-27-20(24)11-6-15-4-7-16(23)8-5-15/h4-12H,3,13H2,1-2H3/b11-6+
InChIKeyHORXKGSALCYLNX-IZZDOVSWSA-N
XLogP4.91
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 155552462) is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is HORXKGSALCYLNX-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H19ClO5/c1-3-26-19-10-9-17-14(2)12-21(25)28-22(17)18(19)13-27-20(24)11-6-15-4-7-16(23)8-5-15/h4-12H,3,13H2,1-2H3/b11-6+.
What are the key properties of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 398.84 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 155552462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).