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

C27H23Cl2FO3 — CID 59450554

IUPACethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4c(F)ccc(-c5c(Cl)cccc5Cl)c4C)ccc3[C@@H]21
InChIInChI=1S/C27H23Cl2FO3/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/h4-11,19,24,26H,3,12-13H2,1-2H3/t19-,24+,26+/m1/s1
InChIKeyIVFCMKQRXFUTEV-LUPFDQBXSA-N
MW485.38 g/mol
LogP7.14
Rot. Bonds6

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

ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 59450554) has the molecular formula C27H23Cl2FO3 and a molecular weight of 485.38 g/mol. Its IUPAC name is ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
PubChem CID59450554
Molecular FormulaC27H23Cl2FO3
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Nameethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4c(F)ccc(-c5c(Cl)cccc5Cl)c4C)ccc3[C@@H]21
InChIInChI=1S/C27H23Cl2FO3/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/h4-11,19,24,26H,3,12-13H2,1-2H3/t19-,24+,26+/m1/s1
InChIKeyIVFCMKQRXFUTEV-LUPFDQBXSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (CID 59450554) is ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4c(F)ccc(-c5c(Cl)cccc5Cl)c4C)ccc3[C@@H]21.
What is the InChIKey of ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The InChIKey is IVFCMKQRXFUTEV-LUPFDQBXSA-N. The full InChI is InChI=1S/C27H23Cl2FO3/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/h4-11,19,24,26H,3,12-13H2,1-2H3/t19-,24+,26+/m1/s1.
What are the key properties of ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 485.38 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,1aS,6aR)-4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 59450554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).