10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

C21H15ClO3 — CID 986554

IUPAC10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESO=c1oc2cc3occ(-c4ccc(Cl)cc4)c3cc2c2c1CCCC2
InChIInChI=1S/C21H15ClO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2
InChIKeyBRZXSHZSBASSIT-UHFFFAOYSA-N
MW350.80 g/mol
LogP5.74
Rot. Bonds1

About 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 986554) has the molecular formula C21H15ClO3 and a molecular weight of 350.80 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID986554
Molecular FormulaC21H15ClO3
Molecular Weight350.80 g/mol
Exact Mass350.07
IUPAC Name10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESO=c1oc2cc3occ(-c4ccc(Cl)cc4)c3cc2c2c1CCCC2
InChIInChI=1S/C21H15ClO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2
InChIKeyBRZXSHZSBASSIT-UHFFFAOYSA-N
XLogP5.74
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.80
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one with MolForge

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

Launch Full Analysis

Related Compounds

10-(4-fluorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 707751
14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
CID 1299730
10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 988683
10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
CID 707803
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4870282
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(2-methoxyethyl)acetamide
CID 4974497
3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
CID 1325577
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide
CID 163360040
3-(4-chlorophenyl)-1-benzofuran-6-ol
CID 69170882
5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
CID 5182860
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2210666
3-(4-bromophenyl)-4-methyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
CID 3394827

Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (CID 986554) is 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is O=c1oc2cc3occ(-c4ccc(Cl)cc4)c3cc2c2c1CCCC2.
What is the InChIKey of 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is BRZXSHZSBASSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2.
What are the key properties of 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 350.80 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 986554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).