(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

C25H21Cl2FO3 — CID 67965906

IUPAC(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
SMILESCc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COC1=CCC2C(=C1)C[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C25H21Cl2FO3/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/h2-5,7-9,16-17,22,24H,6,10-11H2,1H3,(H,29,30)/t16?,17-,22+,24+/m1/s1
InChIKeyQUGYJYBFQRQNAP-WSQLOZRSSA-N
MW459.34 g/mol
LogP6.81
Rot. Bonds5

About (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

(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 (PubChem CID 67965906) has the molecular formula C25H21Cl2FO3 and a molecular weight of 459.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67965906
Molecular FormulaC25H21Cl2FO3
Molecular Weight459.34 g/mol
Exact Mass458.09
IUPAC Name(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
SMILESCc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COC1=CCC2C(=C1)C[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C25H21Cl2FO3/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/h2-5,7-9,16-17,22,24H,6,10-11H2,1H3,(H,29,30)/t16?,17-,22+,24+/m1/s1
InChIKeyQUGYJYBFQRQNAP-WSQLOZRSSA-N
XLogP6.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COC1=CCC2C(=C1)C[C@H]1[C@H](C(=O)O)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is QUGYJYBFQRQNAP-WSQLOZRSSA-N. The full InChI is InChI=1S/C25H21Cl2FO3/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/h2-5,7-9,16-17,22,24H,6,10-11H2,1H3,(H,29,30)/t16?,17-,22+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.34 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67965906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).