7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one

C18H14O5 — CID 880873

IUPAC7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one
SMILESCOc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)16(19)11-22-15-8-4-13-5-9-18(20)23-17(13)10-15/h2-10H,11H2,1H3
InChIKeyDFBQSZNJTOCNPA-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.06
Rot. Bonds5

About 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one

7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one (PubChem CID 880873) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one
PubChem CID880873
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one
SMILESCOc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)16(19)11-22-15-8-4-13-5-9-18(20)23-17(13)10-15/h2-10H,11H2,1H3
InChIKeyDFBQSZNJTOCNPA-UHFFFAOYSA-N
XLogP3.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one (CID 880873) is 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one is COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one?
The InChIKey is DFBQSZNJTOCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)16(19)11-22-15-8-4-13-5-9-18(20)23-17(13)10-15/h2-10H,11H2,1H3.
What are the key properties of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one?
7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one has a molecular weight of 310.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 880873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).