4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C25H19Cl2FO3 — CID 59450544

IUPAC4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COc1ccc2c(c1)CC1C(C(=O)O)C21
InChIInChI=1S/C25H19Cl2FO3/c1-12-15(23-19(26)3-2-4-20(23)27)7-8-21(28)18(12)11-31-14-5-6-16-13(9-14)10-17-22(16)24(17)25(29)30/h2-9,17,22,24H,10-11H2,1H3,(H,29,30)
InChIKeyCTJUIIWEPREPPV-UHFFFAOYSA-N
MW457.33 g/mol
LogP6.66
Rot. Bonds5

About 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 59450544) has the molecular formula C25H19Cl2FO3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID59450544
Molecular FormulaC25H19Cl2FO3
Molecular Weight457.33 g/mol
Exact Mass456.07
IUPAC Name4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COc1ccc2c(c1)CC1C(C(=O)O)C21
InChIInChI=1S/C25H19Cl2FO3/c1-12-15(23-19(26)3-2-4-20(23)27)7-8-21(28)18(12)11-31-14-5-6-16-13(9-14)10-17-22(16)24(17)25(29)30/h2-9,17,22,24H,10-11H2,1H3,(H,29,30)
InChIKeyCTJUIIWEPREPPV-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 59450544) is 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COc1ccc2c(c1)CC1C(C(=O)O)C21.
What is the InChIKey of 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is CTJUIIWEPREPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FO3/c1-12-15(23-19(26)3-2-4-20(23)27)7-8-21(28)18(12)11-31-14-5-6-16-13(9-14)10-17-22(16)24(17)25(29)30/h2-9,17,22,24H,10-11H2,1H3,(H,29,30).
What are the key properties of 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 457.33 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 59450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).