9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one

C26H17BrO5 — CID 45104506

IUPAC9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one
SMILESCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2cccc(Br)c2)c1
InChIInChI=1S/C26H17BrO5/c1-14-11-21(28)32-25-19(14)9-10-20-23(25)22(15-5-3-7-17(27)12-15)26(31-20)24(29)16-6-4-8-18(13-16)30-2/h3-13H,1-2H3
InChIKeyNXEFWXKMALZMFU-UHFFFAOYSA-N
MW489.32 g/mol
LogP6.52
Rot. Bonds4

About 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one

9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one (PubChem CID 45104506) has the molecular formula C26H17BrO5 and a molecular weight of 489.32 g/mol. Its IUPAC name is 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one
PubChem CID45104506
Molecular FormulaC26H17BrO5
Molecular Weight489.32 g/mol
Exact Mass488.03
IUPAC Name9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one
SMILESCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2cccc(Br)c2)c1
InChIInChI=1S/C26H17BrO5/c1-14-11-21(28)32-25-19(14)9-10-20-23(25)22(15-5-3-7-17(27)12-15)26(31-20)24(29)16-6-4-8-18(13-16)30-2/h3-13H,1-2H3
InChIKeyNXEFWXKMALZMFU-UHFFFAOYSA-N
XLogP6.52
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.32
LogP ≤ 56.52
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 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
The IUPAC name of 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one (CID 45104506) is 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one is COc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2cccc(Br)c2)c1.
What is the InChIKey of 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
The InChIKey is NXEFWXKMALZMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrO5/c1-14-11-21(28)32-25-19(14)9-10-20-23(25)22(15-5-3-7-17(27)12-15)26(31-20)24(29)16-6-4-8-18(13-16)30-2/h3-13H,1-2H3.
What are the key properties of 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one has a molecular weight of 489.32 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-8-(3-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 45104506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).