(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene

C25H22Cl2O3 — CID 98290096

IUPAC(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene
SMILESCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4)[C@]2(C)C3(Cl)Cl)cc1OC
InChIInChI=1S/C25H22Cl2O3/c1-23-22(16-9-5-4-6-10-16)18-11-7-8-12-19(18)30-24(23,25(23,26)27)17-13-14-20(28-2)21(15-17)29-3/h4-15,22H,1-3H3/t22-,23-,24-/m0/s1
InChIKeyBSUGGWNAIDDENT-HJOGWXRNSA-N
MW441.35 g/mol
LogP6.32
Rot. Bonds4

About (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene

(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene (PubChem CID 98290096) has the molecular formula C25H22Cl2O3 and a molecular weight of 441.35 g/mol. Its IUPAC name is (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene.

Molecular Properties

Compound Name(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene
PubChem CID98290096
Molecular FormulaC25H22Cl2O3
Molecular Weight441.35 g/mol
Exact Mass440.09
IUPAC Name(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene
SMILESCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4)[C@]2(C)C3(Cl)Cl)cc1OC
InChIInChI=1S/C25H22Cl2O3/c1-23-22(16-9-5-4-6-10-16)18-11-7-8-12-19(18)30-24(23,25(23,26)27)17-13-14-20(28-2)21(15-17)29-3/h4-15,22H,1-3H3/t22-,23-,24-/m0/s1
InChIKeyBSUGGWNAIDDENT-HJOGWXRNSA-N
XLogP6.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene 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

(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene
CID 26525977
(1aS,7R,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene
CID 26525979
(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene
CID 98228436
(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
CID 51505665
1-[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]-N,N-dimethylmethanamine
CID 3456540
(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
CID 22880444
2-(3,4-dimethoxyphenyl)-2-methylcyclopropan-1-amine
CID 62387494
(3S)-3-(3,4-dimethoxyphenyl)-3-phenylbenzo[f]chromene
CID 102063385
(1R,3S)-5,6-dimethoxy-3-methyl-1,3-diphenyl-1,2-dihydroindene
CID 101346983
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 164680983
(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde
CID 1369829

Frequently Asked Questions

What is the IUPAC name of (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene?
The IUPAC name of (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene (CID 98290096) is (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene.
What is the SMILES notation for (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene?
The canonical SMILES for (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene is COc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4)[C@]2(C)C3(Cl)Cl)cc1OC.
What is the InChIKey of (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene?
The InChIKey is BSUGGWNAIDDENT-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H22Cl2O3/c1-23-22(16-9-5-4-6-10-16)18-11-7-8-12-19(18)30-24(23,25(23,26)27)17-13-14-20(28-2)21(15-17)29-3/h4-15,22H,1-3H3/t22-,23-,24-/m0/s1.
What are the key properties of (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene?
(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene has a molecular weight of 441.35 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene is sourced from PubChem (CID 98290096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).