7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one

C18H15BrO4 — CID 70677673

IUPAC7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one
SMILESCOc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1
InChIInChI=1S/C18H15BrO4/c1-21-14-5-3-4-11(7-14)6-12-8-15-16(22-2)9-13(19)10-17(15)23-18(12)20/h3-5,7-10H,6H2,1-2H3
InChIKeyRQYLUIOUNCYUQF-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.16
Rot. Bonds4

About 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one

7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one (PubChem CID 70677673) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one
PubChem CID70677673
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one
SMILESCOc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1
InChIInChI=1S/C18H15BrO4/c1-21-14-5-3-4-11(7-14)6-12-8-15-16(22-2)9-13(19)10-17(15)23-18(12)20/h3-5,7-10H,6H2,1-2H3
InChIKeyRQYLUIOUNCYUQF-UHFFFAOYSA-N
XLogP4.16
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one?
The IUPAC name of 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one (CID 70677673) is 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one is COc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1.
What is the InChIKey of 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one?
The InChIKey is RQYLUIOUNCYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-21-14-5-3-4-11(7-14)6-12-8-15-16(22-2)9-13(19)10-17(15)23-18(12)20/h3-5,7-10H,6H2,1-2H3.
What are the key properties of 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one?
7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one has a molecular weight of 375.22 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methoxy-3-[(3-methoxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 70677673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).