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

C24H19Cl2FO3 — CID 51505665

IUPAC(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
SMILESCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1OC
InChIInChI=1S/C24H19Cl2FO3/c1-28-19-12-9-15(13-20(19)29-2)23-22(24(23,25)26)21(14-7-10-16(27)11-8-14)17-5-3-4-6-18(17)30-23/h3-13,21-22H,1-2H3/t21-,22-,23+/m1/s1
InChIKeyJNOOFDPCFXLRJZ-ZLNRFVROSA-N
MW445.32 g/mol
LogP6.07
Rot. Bonds4

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

(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene (PubChem CID 51505665) has the molecular formula C24H19Cl2FO3 and a molecular weight of 445.32 g/mol. Its IUPAC name is (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene.

Molecular Properties

Compound Name(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
PubChem CID51505665
Molecular FormulaC24H19Cl2FO3
Molecular Weight445.32 g/mol
Exact Mass444.07
IUPAC Name(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
SMILESCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1OC
InChIInChI=1S/C24H19Cl2FO3/c1-28-19-12-9-15(13-20(19)29-2)23-22(24(23,25)26)21(14-7-10-16(27)11-8-14)17-5-3-4-6-18(17)30-23/h3-13,21-22H,1-2H3/t21-,22-,23+/m1/s1
InChIKeyJNOOFDPCFXLRJZ-ZLNRFVROSA-N
XLogP6.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
The IUPAC name of (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene (CID 51505665) is (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene.
What is the SMILES notation for (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
The canonical SMILES for (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene is COc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1OC.
What is the InChIKey of (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
The InChIKey is JNOOFDPCFXLRJZ-ZLNRFVROSA-N. The full InChI is InChI=1S/C24H19Cl2FO3/c1-28-19-12-9-15(13-20(19)29-2)23-22(24(23,25)26)21(14-7-10-16(27)11-8-14)17-5-3-4-6-18(17)30-23/h3-13,21-22H,1-2H3/t21-,22-,23+/m1/s1.
What are the key properties of (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
(1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene has a molecular weight of 445.32 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7R,7aR)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene is sourced from PubChem (CID 51505665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).