3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one

C22H17BrO3 — CID 3394827

IUPAC3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
SMILESCc1cc2oc(=O)c3c(c2c2occ(-c4ccc(Br)cc4)c12)CCCC3
InChIInChI=1S/C22H17BrO3/c1-12-10-18-20(15-4-2-3-5-16(15)22(24)26-18)21-19(12)17(11-25-21)13-6-8-14(23)9-7-13/h6-11H,2-5H2,1H3
InChIKeyDIMKFFHKTVKDIP-UHFFFAOYSA-N
MW409.28 g/mol
LogP6.16
Rot. Bonds1

About 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one

3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one (PubChem CID 3394827) has the molecular formula C22H17BrO3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
PubChem CID3394827
Molecular FormulaC22H17BrO3
Molecular Weight409.28 g/mol
Exact Mass408.04
IUPAC Name3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
SMILESCc1cc2oc(=O)c3c(c2c2occ(-c4ccc(Br)cc4)c12)CCCC3
InChIInChI=1S/C22H17BrO3/c1-12-10-18-20(15-4-2-3-5-16(15)22(24)26-18)21-19(12)17(11-25-21)13-6-8-14(23)9-7-13/h6-11H,2-5H2,1H3
InChIKeyDIMKFFHKTVKDIP-UHFFFAOYSA-N
XLogP6.16
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
The IUPAC name of 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one (CID 3394827) is 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
The canonical SMILES for 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one is Cc1cc2oc(=O)c3c(c2c2occ(-c4ccc(Br)cc4)c12)CCCC3.
What is the InChIKey of 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
The InChIKey is DIMKFFHKTVKDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO3/c1-12-10-18-20(15-4-2-3-5-16(15)22(24)26-18)21-19(12)17(11-25-21)13-6-8-14(23)9-7-13/h6-11H,2-5H2,1H3.
What are the key properties of 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one has a molecular weight of 409.28 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one is sourced from PubChem (CID 3394827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).