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

C24H19Cl2FO2 — CID 98120757

IUPAC(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
SMILESCCOc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1
InChIInChI=1S/C24H19Cl2FO2/c1-2-28-18-13-9-16(10-14-18)23-22(24(23,25)26)21(15-7-11-17(27)12-8-15)19-5-3-4-6-20(19)29-23/h3-14,21-22H,2H2,1H3/t21-,22-,23-/m1/s1
InChIKeyJQJMUQPBYFANTJ-DNVJHFABSA-N
MW429.32 g/mol
LogP6.45
Rot. Bonds4

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

(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene (PubChem CID 98120757) has the molecular formula C24H19Cl2FO2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene.

Molecular Properties

Compound Name(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
PubChem CID98120757
Molecular FormulaC24H19Cl2FO2
Molecular Weight429.32 g/mol
Exact Mass428.07
IUPAC Name(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene
SMILESCCOc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1
InChIInChI=1S/C24H19Cl2FO2/c1-2-28-18-13-9-16(10-14-18)23-22(24(23,25)26)21(15-7-11-17(27)12-8-15)19-5-3-4-6-20(19)29-23/h3-14,21-22H,2H2,1H3/t21-,22-,23-/m1/s1
InChIKeyJQJMUQPBYFANTJ-DNVJHFABSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
The IUPAC name of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene (CID 98120757) is (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene.
What is the SMILES notation for (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
The canonical SMILES for (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene is CCOc1ccc([C@@]23Oc4ccccc4[C@@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1.
What is the InChIKey of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
The InChIKey is JQJMUQPBYFANTJ-DNVJHFABSA-N. The full InChI is InChI=1S/C24H19Cl2FO2/c1-2-28-18-13-9-16(10-14-18)23-22(24(23,25)26)21(15-7-11-17(27)12-8-15)19-5-3-4-6-20(19)29-23/h3-14,21-22H,2H2,1H3/t21-,22-,23-/m1/s1.
What are the key properties of (1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene?
(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene has a molecular weight of 429.32 g/mol, XLogP of 6.45, 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-(4-fluorophenyl)-7,7a-dihydrocyclopropa[b]chromene is sourced from PubChem (CID 98120757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).