4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid

C26H20F2O3S — CID 42630566

IUPAC4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid
SMILESCSc1ccc(-c2ccc3c(-c4ccc([C@@H](O)C(F)F)cc4)cc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C26H20F2O3S/c1-32-21-9-6-15(7-10-21)18-8-11-22-19(12-18)13-20(26(30)31)14-23(22)16-2-4-17(5-3-16)24(29)25(27)28/h2-14,24-25,29H,1H3,(H,30,31)/t24-/m1/s1
InChIKeyXXSNEPDKSGIQHM-XMMPIXPASA-N
MW450.51 g/mol
LogP6.89
Rot. Bonds6

About 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid

4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid (PubChem CID 42630566) has the molecular formula C26H20F2O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid
PubChem CID42630566
Molecular FormulaC26H20F2O3S
Molecular Weight450.51 g/mol
Exact Mass450.11
IUPAC Name4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid
SMILESCSc1ccc(-c2ccc3c(-c4ccc([C@@H](O)C(F)F)cc4)cc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C26H20F2O3S/c1-32-21-9-6-15(7-10-21)18-8-11-22-19(12-18)13-20(26(30)31)14-23(22)16-2-4-17(5-3-16)24(29)25(27)28/h2-14,24-25,29H,1H3,(H,30,31)/t24-/m1/s1
InChIKeyXXSNEPDKSGIQHM-XMMPIXPASA-N
XLogP6.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid with MolForge

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Related Compounds

Bms184394
CID 445575
6-[Hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
CID 4469124
(R)-4-(4-(2,2-difluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630568
(R)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630802
6-[(R)-hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
CID 10834157
4-(2,2-Dimethyl-4-p-tolyl-2H-1-thia-anthracen-6-yl)-benzoic acid
CID 10478196
(S)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54581995
4-(4-(2,2,2-Trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54586809
6-[2,2-Difluoro-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-naphthalene-2-carboxylic acid
CID 10574148
Lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate
CID 23672804
4-(4-(Methylsulfonyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54585843
4-[4-(Methylsulfinyl)phenyl]-7-[4-(trifluoromethyl)phenyl]-2-naphthoic acid
CID 42628972

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid (CID 42630566) is 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid is CSc1ccc(-c2ccc3c(-c4ccc([C@@H](O)C(F)F)cc4)cc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid?
The InChIKey is XXSNEPDKSGIQHM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20F2O3S/c1-32-21-9-6-15(7-10-21)18-8-11-22-19(12-18)13-20(26(30)31)14-23(22)16-2-4-17(5-3-16)24(29)25(27)28/h2-14,24-25,29H,1H3,(H,30,31)/t24-/m1/s1.
What are the key properties of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid?
4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid has a molecular weight of 450.51 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).