7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one

C18H13BrO5 — CID 71508256

IUPAC7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO5/c1-22-16-8-12-4-7-18(21)24-15(12)9-17(16)23-10-14(20)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3
InChIKeyHDVWSZVETBXJAS-UHFFFAOYSA-N
MW389.20 g/mol
LogP3.83
Rot. Bonds5

About 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one

7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one (PubChem CID 71508256) has the molecular formula C18H13BrO5 and a molecular weight of 389.20 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one
PubChem CID71508256
Molecular FormulaC18H13BrO5
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Name7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO5/c1-22-16-8-12-4-7-18(21)24-15(12)9-17(16)23-10-14(20)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3
InChIKeyHDVWSZVETBXJAS-UHFFFAOYSA-N
XLogP3.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.83
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-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one?
The IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one (CID 71508256) is 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one.
What is the SMILES notation for 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one?
The canonical SMILES for 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2cc1OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one?
The InChIKey is HDVWSZVETBXJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO5/c1-22-16-8-12-4-7-18(21)24-15(12)9-17(16)23-10-14(20)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3.
What are the key properties of 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one?
7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one has a molecular weight of 389.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one is sourced from PubChem (CID 71508256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).