9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one

C30H25BrO5 — CID 58008437

IUPAC9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
SMILESCCCCCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2cccc(Br)c2)c1
InChIInChI=1S/C30H25BrO5/c1-3-4-5-14-34-22-11-7-9-20(17-22)28(33)30-26(19-8-6-10-21(31)16-19)27-24(35-30)13-12-23-18(2)15-25(32)36-29(23)27/h6-13,15-17H,3-5,14H2,1-2H3
InChIKeyCYMVJIXEFHPEKZ-UHFFFAOYSA-N
MW545.43 g/mol
LogP8.08
Rot. Bonds8

About 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one

9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one (PubChem CID 58008437) has the molecular formula C30H25BrO5 and a molecular weight of 545.43 g/mol. Its IUPAC name is 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one.

Molecular Properties

Compound Name9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
PubChem CID58008437
Molecular FormulaC30H25BrO5
Molecular Weight545.43 g/mol
Exact Mass544.09
IUPAC Name9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
SMILESCCCCCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2cccc(Br)c2)c1
InChIInChI=1S/C30H25BrO5/c1-3-4-5-14-34-22-11-7-9-20(17-22)28(33)30-26(19-8-6-10-21(31)16-19)27-24(35-30)13-12-23-18(2)15-25(32)36-29(23)27/h6-13,15-17H,3-5,14H2,1-2H3
InChIKeyCYMVJIXEFHPEKZ-UHFFFAOYSA-N
XLogP8.08
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3-decoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008457
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44552830
8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
CID 44600371
4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
CID 44600368
8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599241
8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599086
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
CID 44554728
3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
CID 44599406
8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008463

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one?
The IUPAC name of 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one (CID 58008437) is 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one.
What is the SMILES notation for 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one?
The canonical SMILES for 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one is CCCCCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2cccc(Br)c2)c1.
What is the InChIKey of 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one?
The InChIKey is CYMVJIXEFHPEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrO5/c1-3-4-5-14-34-22-11-7-9-20(17-22)28(33)30-26(19-8-6-10-21(31)16-19)27-24(35-30)13-12-23-18(2)15-25(32)36-29(23)27/h6-13,15-17H,3-5,14H2,1-2H3.
What are the key properties of 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one?
9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one has a molecular weight of 545.43 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one is sourced from PubChem (CID 58008437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).