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

C27H21ClF3NO4 — CID 59508747

IUPAC4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid
SMILESC[C@@H](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)/t16-,26-/m0/s1
InChIKeyNBRDISRDHNEXRJ-QMTYFTJSSA-N
MW515.92 g/mol
LogP6.72
Rot. Bonds7

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

4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 59508747) has the molecular formula C27H21ClF3NO4 and a molecular weight of 515.92 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid
PubChem CID59508747
Molecular FormulaC27H21ClF3NO4
Molecular Weight515.92 g/mol
Exact Mass515.11
IUPAC Name4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid
SMILESC[C@@H](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)/t16-,26-/m0/s1
InChIKeyNBRDISRDHNEXRJ-QMTYFTJSSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid (CID 59508747) is 4-[[3-chloro-4-[(2S,3S)-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-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid is C[C@@H](c1ccc(OCc2ccc(C(=O)O)cc2)cc1Cl)[C@](O)(c1cccc2cnccc12)C(F)(F)F.
What is the InChIKey of 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is NBRDISRDHNEXRJ-QMTYFTJSSA-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)/t16-,26-/m0/s1.
What are the key properties of 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid?
4-[[3-chloro-4-[(2S,3S)-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-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 59508747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).