(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene

C20H13Cl2FOS — CID 98065115

IUPAC(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene
SMILESFc1ccc([C@H]2c3ccccc3O[C@@]3(c4cccs4)[C@H]2C3(Cl)Cl)cc1
InChIInChI=1S/C20H13Cl2FOS/c21-20(22)18-17(12-7-9-13(23)10-8-12)14-4-1-2-5-15(14)24-19(18,20)16-6-3-11-25-16/h1-11,17-18H/t17-,18-,19-/m0/s1
InChIKeyPALWPSFPQWNCGL-FHWLQOOXSA-N
MW391.29 g/mol
LogP6.11
Rot. Bonds2

About (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene

(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene (PubChem CID 98065115) has the molecular formula C20H13Cl2FOS and a molecular weight of 391.29 g/mol. Its IUPAC name is (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene.

Molecular Properties

Compound Name(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene
PubChem CID98065115
Molecular FormulaC20H13Cl2FOS
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene
SMILESFc1ccc([C@H]2c3ccccc3O[C@@]3(c4cccs4)[C@H]2C3(Cl)Cl)cc1
InChIInChI=1S/C20H13Cl2FOS/c21-20(22)18-17(12-7-9-13(23)10-8-12)14-4-1-2-5-15(14)24-19(18,20)16-6-3-11-25-16/h1-11,17-18H/t17-,18-,19-/m0/s1
InChIKeyPALWPSFPQWNCGL-FHWLQOOXSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
(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
(1aS,7R,7aR)-1,1-dichloro-1a-(4-ethoxyphenyl)-7-phenyl-7,7a-dihydrocyclopropa[b]chromene
CID 98113601
(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
(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene
CID 132849770
N-(4-fluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700737
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 171776374
(4S,5S)-4-ethenyl-5-(4-fluorophenyl)-5-thiophen-2-yl-1,3-oxazolidine-2-thione
CID 808553

Frequently Asked Questions

What is the IUPAC name of (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene?
The IUPAC name of (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene (CID 98065115) is (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene.
What is the SMILES notation for (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene?
The canonical SMILES for (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene is Fc1ccc([C@H]2c3ccccc3O[C@@]3(c4cccs4)[C@H]2C3(Cl)Cl)cc1.
What is the InChIKey of (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene?
The InChIKey is PALWPSFPQWNCGL-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H13Cl2FOS/c21-20(22)18-17(12-7-9-13(23)10-8-12)14-4-1-2-5-15(14)24-19(18,20)16-6-3-11-25-16/h1-11,17-18H/t17-,18-,19-/m0/s1.
What are the key properties of (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene?
(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene has a molecular weight of 391.29 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene is sourced from PubChem (CID 98065115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).