[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate

C20H16O5 — CID 58402382

IUPAC[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1
InChIInChI=1S/C20H16O5/c1-12(2)19(21)24-16-9-6-14-10-17(20(22)25-18(14)11-16)13-4-7-15(23-3)8-5-13/h4-11H,1H2,2-3H3
InChIKeyIYTRPRLQBGXUCP-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.95
Rot. Bonds4

About [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate

[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate (PubChem CID 58402382) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
PubChem CID58402382
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1
InChIInChI=1S/C20H16O5/c1-12(2)19(21)24-16-9-6-14-10-17(20(22)25-18(14)11-16)13-4-7-15(23-3)8-5-13/h4-11H,1H2,2-3H3
InChIKeyIYTRPRLQBGXUCP-UHFFFAOYSA-N
XLogP3.95
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate (CID 58402382) is [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1.
What is the InChIKey of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate?
The InChIKey is IYTRPRLQBGXUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-12(2)19(21)24-16-9-6-14-10-17(20(22)25-18(14)11-16)13-4-7-15(23-3)8-5-13/h4-11H,1H2,2-3H3.
What are the key properties of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate?
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58402382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).