(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C32H33F3O5 — CID 155394139

IUPAC(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1cc2c(cc1OCc1cc(-c3ccc(OCCC(C)(C)O)cc3C)c(C(F)F)cc1F)C[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C32H33F3O5/c1-16-9-20(39-8-7-32(3,4)38)5-6-21(16)23-12-19(26(33)14-24(23)30(34)35)15-40-27-13-18-11-25-28(29(25)31(36)37)22(18)10-17(27)2/h5-6,9-10,12-14,25,28-30,38H,7-8,11,15H2,1-4H3,(H,36,37)/t25-,28+,29+/m1/s1
InChIKeyAEQBSFQGOZKZCJ-IGBKUBFESA-N
MW554.61 g/mol
LogP7.14
Rot. Bonds10

About (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 155394139) has the molecular formula C32H33F3O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID155394139
Molecular FormulaC32H33F3O5
Molecular Weight554.61 g/mol
Exact Mass554.23
IUPAC Name(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1cc2c(cc1OCc1cc(-c3ccc(OCCC(C)(C)O)cc3C)c(C(F)F)cc1F)C[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C32H33F3O5/c1-16-9-20(39-8-7-32(3,4)38)5-6-21(16)23-12-19(26(33)14-24(23)30(34)35)15-40-27-13-18-11-25-28(29(25)31(36)37)22(18)10-17(27)2/h5-6,9-10,12-14,25,28-30,38H,7-8,11,15H2,1-4H3,(H,36,37)/t25-,28+,29+/m1/s1
InChIKeyAEQBSFQGOZKZCJ-IGBKUBFESA-N
XLogP7.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
CID 122414218
(1S,1aS,6aR)-4-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 129222505
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182731
5-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-2-ol;(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 159018805
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182741
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 155394139) is (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1cc2c(cc1OCc1cc(-c3ccc(OCCC(C)(C)O)cc3C)c(C(F)F)cc1F)C[C@H]1[C@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is AEQBSFQGOZKZCJ-IGBKUBFESA-N. The full InChI is InChI=1S/C32H33F3O5/c1-16-9-20(39-8-7-32(3,4)38)5-6-21(16)23-12-19(26(33)14-24(23)30(34)35)15-40-27-13-18-11-25-28(29(25)31(36)37)22(18)10-17(27)2/h5-6,9-10,12-14,25,28-30,38H,7-8,11,15H2,1-4H3,(H,36,37)/t25-,28+,29+/m1/s1.
What are the key properties of (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 155394139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).