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

C26H17BrO5 — CID 58008459

IUPAC9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one
SMILESCOc1ccccc1C(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccc(Br)cc1
InChIInChI=1S/C26H17BrO5/c1-14-13-21(28)32-25-17(14)11-12-20-23(25)22(15-7-9-16(27)10-8-15)26(31-20)24(29)18-5-3-4-6-19(18)30-2/h3-13H,1-2H3
InChIKeyRUNHJAMLNREBPH-UHFFFAOYSA-N
MW489.32 g/mol
LogP6.52
Rot. Bonds4

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

9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one (PubChem CID 58008459) has the molecular formula C26H17BrO5 and a molecular weight of 489.32 g/mol. Its IUPAC name is 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one
PubChem CID58008459
Molecular FormulaC26H17BrO5
Molecular Weight489.32 g/mol
Exact Mass488.03
IUPAC Name9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one
SMILESCOc1ccccc1C(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccc(Br)cc1
InChIInChI=1S/C26H17BrO5/c1-14-13-21(28)32-25-17(14)11-12-20-23(25)22(15-7-9-16(27)10-8-15)26(31-20)24(29)18-5-3-4-6-19(18)30-2/h3-13H,1-2H3
InChIKeyRUNHJAMLNREBPH-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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Related Compounds

8-benzoyl-9-(4-fluorophenyl)-4-methylfuro[2,3-h]chromen-2-one
CID 44599243
9-(4-bromophenyl)-8-(3-chlorobenzoyl)-4-methylfuro[2,3-h]chromen-2-one;9-(4-bromophenyl)-8-(3,4-dichlorobenzoyl)-4-methylfuro[2,3-h]chromen-2-one;9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one;9-(4-bromophenyl)-4-methyl-8-(4-nitrobenzoyl)furo[2,3-h]chromen-2-one;9-(4-fluorophenyl)-4-methyl-8-(naphthalene-2-carbonyl)furo[2,3-h]chromen-2-one
CID 161280078
8-(2,5-difluorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44555207
8-(2,4-dichlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44555055
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008436
ethyl 5-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)-1,2-oxazole-3-carboxylate
CID 44553193
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
CID 44554728
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
4-methyl-9-phenyl-8-[(E)-C-phenylcarbonohydrazonoyl]furo[2,3-h]chromen-2-one
CID 44600693
3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
CID 44599406
9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
CID 58008437

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
The IUPAC name of 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one (CID 58008459) is 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one is COc1ccccc1C(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
The InChIKey is RUNHJAMLNREBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrO5/c1-14-13-21(28)32-25-17(14)11-12-20-23(25)22(15-7-9-16(27)10-8-15)26(31-20)24(29)18-5-3-4-6-19(18)30-2/h3-13H,1-2H3.
What are the key properties of 9-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one?
9-(4-bromophenyl)-8-(2-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-(4-bromophenyl)-8-(2-methoxybenzoyl)-4-methylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 58008459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).