(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene

C25H22Cl2O3 — CID 98228436

IUPAC(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene
SMILESCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(C)cc4)[C@@H]2C3(Cl)Cl)cc1OC
InChIInChI=1S/C25H22Cl2O3/c1-15-8-10-16(11-9-15)22-18-6-4-5-7-19(18)30-24(23(22)25(24,26)27)17-12-13-20(28-2)21(14-17)29-3/h4-14,22-23H,1-3H3/t22-,23+,24+/m1/s1
InChIKeyLVZMIAHNYYARKX-SGNDLWITSA-N
MW441.35 g/mol
LogP6.24
Rot. Bonds4

About (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene

(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene (PubChem CID 98228436) has the molecular formula C25H22Cl2O3 and a molecular weight of 441.35 g/mol. Its IUPAC name is (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene.

Molecular Properties

Compound Name(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene
PubChem CID98228436
Molecular FormulaC25H22Cl2O3
Molecular Weight441.35 g/mol
Exact Mass440.09
IUPAC Name(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene
SMILESCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(C)cc4)[C@@H]2C3(Cl)Cl)cc1OC
InChIInChI=1S/C25H22Cl2O3/c1-15-8-10-16(11-9-15)22-18-6-4-5-7-19(18)30-24(23(22)25(24,26)27)17-12-13-20(28-2)21(14-17)29-3/h4-14,22-23H,1-3H3/t22-,23+,24+/m1/s1
InChIKeyLVZMIAHNYYARKX-SGNDLWITSA-N
XLogP6.24
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 ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
CID 51505665
1,1-dichloro-7-(4-methylphenyl)-1a-phenyl-7,7a-dihydrocyclopropa[b]chromene
CID 3352476
(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene
CID 98113601
(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene
CID 98290096
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 154305327
(2S,3S,4S)-3-bromo-2,4-dimethoxy-2-(4-methylphenyl)-3,4-dihydrochromene
CID 10713728
(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
CID 22880444
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
3-(2-methoxy-5-methylphenyl)-2,2-dimethyloxirane
CID 116864002
1-[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]-N,N-dimethylmethanamine
CID 3456540

Frequently Asked Questions

What is the IUPAC name of (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene?
The IUPAC name of (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene (CID 98228436) is (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene.
What is the SMILES notation for (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene?
The canonical SMILES for (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene is COc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(C)cc4)[C@@H]2C3(Cl)Cl)cc1OC.
What is the InChIKey of (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene?
The InChIKey is LVZMIAHNYYARKX-SGNDLWITSA-N. The full InChI is InChI=1S/C25H22Cl2O3/c1-15-8-10-16(11-9-15)22-18-6-4-5-7-19(18)30-24(23(22)25(24,26)27)17-12-13-20(28-2)21(14-17)29-3/h4-14,22-23H,1-3H3/t22-,23+,24+/m1/s1.
What are the key properties of (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene?
(1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene has a molecular weight of 441.35 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7R,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-7,7a-dihydrocyclopropa[b]chromene is sourced from PubChem (CID 98228436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).