(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene

C24H20Cl2O2 — CID 98113601

IUPAC(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene
SMILESCCOc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccccc4)[C@H]2C3(Cl)Cl)cc1
InChIInChI=1S/C24H20Cl2O2/c1-2-27-18-14-12-17(13-15-18)23-22(24(23,25)26)21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)28-23/h3-15,21-22H,2H2,1H3/t21-,22-,23-/m1/s1
InChIKeyCTUJYKBLFJUAQV-DNVJHFABSA-N
MW411.33 g/mol
LogP6.31
Rot. Bonds4

About (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene

(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene (PubChem CID 98113601) has the molecular formula C24H20Cl2O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene.

Molecular Properties

Compound Name(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene
PubChem CID98113601
Molecular FormulaC24H20Cl2O2
Molecular Weight411.33 g/mol
Exact Mass410.08
IUPAC Name(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene
SMILESCCOc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccccc4)[C@H]2C3(Cl)Cl)cc1
InChIInChI=1S/C24H20Cl2O2/c1-2-27-18-14-12-17(13-15-18)23-22(24(23,25)26)21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)28-23/h3-15,21-22H,2H2,1H3/t21-,22-,23-/m1/s1
InChIKeyCTUJYKBLFJUAQV-DNVJHFABSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[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,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
CID 98120757
(1aR,7S,7aS)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
CID 98133784
1,1-dichloro-7-(4-methylphenyl)-1a-phenyl-7,7a-dihydrocyclopropa[b]chromene
CID 3352476
(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-[4-(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 57304704
(1R,2R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-ethoxy-1,8b-dihydroxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 11620184
3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 69000684
ethoxybenzene;ethoxyethane
CID 67764259
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91107305
ethoxybenzene chloride
CID 21193593
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804

Frequently Asked Questions

What is the IUPAC name of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene?
The IUPAC name of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene (CID 98113601) is (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene.
What is the SMILES notation for (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene?
The canonical SMILES for (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene is CCOc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccccc4)[C@H]2C3(Cl)Cl)cc1.
What is the InChIKey of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene?
The InChIKey is CTUJYKBLFJUAQV-DNVJHFABSA-N. The full InChI is InChI=1S/C24H20Cl2O2/c1-2-27-18-14-12-17(13-15-18)23-22(24(23,25)26)21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)28-23/h3-15,21-22H,2H2,1H3/t21-,22-,23-/m1/s1.
What are the key properties of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene?
(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene has a molecular weight of 411.33 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene is sourced from PubChem (CID 98113601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).