ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate

C27H25Cl2FO3 — CID 70863243

IUPACethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC3=CC(OCc4c(F)ccc(-c5c(Cl)cccc5Cl)c4C)=CCC3[C@@H]21
InChIInChI=1S/C27H25Cl2FO3/c1-3-32-27(31)26-19-12-15-11-16(7-8-18(15)24(19)26)33-13-20-14(2)17(9-10-23(20)30)25-21(28)5-4-6-22(25)29/h4-7,9-11,18-19,24,26H,3,8,12-13H2,1-2H3/t18?,19-,24+,26+/m1/s1
InChIKeyXYYCOWNGYGSCGB-SWBXZMBNSA-N
MW487.40 g/mol
LogP7.28
Rot. Bonds6

About ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate

ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 70863243) has the molecular formula C27H25Cl2FO3 and a molecular weight of 487.40 g/mol. Its IUPAC name is ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
PubChem CID70863243
Molecular FormulaC27H25Cl2FO3
Molecular Weight487.40 g/mol
Exact Mass486.12
IUPAC Nameethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC3=CC(OCc4c(F)ccc(-c5c(Cl)cccc5Cl)c4C)=CCC3[C@@H]21
InChIInChI=1S/C27H25Cl2FO3/c1-3-32-27(31)26-19-12-15-11-16(7-8-18(15)24(19)26)33-13-20-14(2)17(9-10-23(20)30)25-21(28)5-4-6-22(25)29/h4-7,9-11,18-19,24,26H,3,8,12-13H2,1-2H3/t18?,19-,24+,26+/m1/s1
InChIKeyXYYCOWNGYGSCGB-SWBXZMBNSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate with MolForge

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Related Compounds

[4-Fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate
CID 13244060
(1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 42607006
4-[[3-(2,6-Dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 59450544
Ethyl (1S,1aS,6aR)-4-[(2',6'-dichloro-4-fluoro-2-methylbiphenyl-3-yl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 59450554
(1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid
CID 67965906
(1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid
CID 89184944
9H-fluoren-9-yl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718279
9H-fluoren-9-yl 2-(2,6-dichlorophenyl)acetate
CID 2097012

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate (CID 70863243) is ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC3=CC(OCc4c(F)ccc(-c5c(Cl)cccc5Cl)c4C)=CCC3[C@@H]21.
What is the InChIKey of ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate?
The InChIKey is XYYCOWNGYGSCGB-SWBXZMBNSA-N. The full InChI is InChI=1S/C27H25Cl2FO3/c1-3-32-27(31)26-19-12-15-11-16(7-8-18(15)24(19)26)33-13-20-14(2)17(9-10-23(20)30)25-21(28)5-4-6-22(25)29/h4-7,9-11,18-19,24,26H,3,8,12-13H2,1-2H3/t18?,19-,24+,26+/m1/s1.
What are the key properties of ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate?
ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 487.40 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,1aR,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,1b,2,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 70863243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).