4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid

C27H21ClF3NO4 — CID 66699134

IUPAC4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid
SMILESCC(c1ccc(OCc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
InChIInChI=1S/C27H21ClF3NO4/c1-16(26(35,27(29,30)31)23-4-2-3-19-14-32-12-11-22(19)23)21-10-9-20(13-24(21)28)36-15-17-5-7-18(8-6-17)25(33)34/h2-14,16,35H,15H2,1H3,(H,33,34)
InChIKeyNBRDISRDHNEXRJ-UHFFFAOYSA-N
MW515.92 g/mol
LogP6.72
Rot. Bonds7

About 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid

4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid (PubChem CID 66699134) has the molecular formula C27H21ClF3NO4 and a molecular weight of 515.92 g/mol. Its IUPAC name is 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid
PubChem CID66699134
Molecular FormulaC27H21ClF3NO4
Molecular Weight515.92 g/mol
Exact Mass515.11
IUPAC Name4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid
SMILESCC(c1ccc(OCc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
InChIInChI=1S/C27H21ClF3NO4/c1-16(26(35,27(29,30)31)23-4-2-3-19-14-32-12-11-22(19)23)21-10-9-20(13-24(21)28)36-15-17-5-7-18(8-6-17)25(33)34/h2-14,16,35H,15H2,1H3,(H,33,34)
InChIKeyNBRDISRDHNEXRJ-UHFFFAOYSA-N
XLogP6.72
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate
CID 91598003
carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
CID 90214662
2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
CID 46940727
2-[4-[[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
CID 59508740
2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid
CID 66699021
3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 90722235
4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
CID 59508755
4-[[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzoic acid
CID 107719952
4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid
CID 66697336
ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate
CID 89034737
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid (CID 66699134) is 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid is CC(c1ccc(OCc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F.
What is the InChIKey of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid?
The InChIKey is NBRDISRDHNEXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO4/c1-16(26(35,27(29,30)31)23-4-2-3-19-14-32-12-11-22(19)23)21-10-9-20(13-24(21)28)36-15-17-5-7-18(8-6-17)25(33)34/h2-14,16,35H,15H2,1H3,(H,33,34).
What are the key properties of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid?
4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid has a molecular weight of 515.92 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 66699134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).