6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C26H26ClNO5 — CID 91581566

IUPAC6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCc1ccc2nc(Cl)c([C@H]3OC[C@@H](CC=CCCC(=O)O)[C@@H](c4ccccc4O)O3)cc2c1
InChIInChI=1S/C26H26ClNO5/c1-16-11-12-21-18(13-16)14-20(25(27)28-21)26-32-15-17(7-3-2-4-10-23(30)31)24(33-26)19-8-5-6-9-22(19)29/h2-3,5-6,8-9,11-14,17,24,26,29H,4,7,10,15H2,1H3,(H,30,31)/t17-,24+,26+/m1/s1
InChIKeyVWWQXSVTIHFTES-JWFGRAFASA-N
MW467.95 g/mol
LogP6.12
Rot. Bonds7

About 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 91581566) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID91581566
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCc1ccc2nc(Cl)c([C@H]3OC[C@@H](CC=CCCC(=O)O)[C@@H](c4ccccc4O)O3)cc2c1
InChIInChI=1S/C26H26ClNO5/c1-16-11-12-21-18(13-16)14-20(25(27)28-21)26-32-15-17(7-3-2-4-10-23(30)31)24(33-26)19-8-5-6-9-22(19)29/h2-3,5-6,8-9,11-14,17,24,26,29H,4,7,10,15H2,1H3,(H,30,31)/t17-,24+,26+/m1/s1
InChIKeyVWWQXSVTIHFTES-JWFGRAFASA-N
XLogP6.12
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005454
(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59549323
6-[2-(2-Chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74386268
(2-Chloroquinolin-3-yl)(2,6-dimethoxyphenyl)methanol
CID 86639113
(Z)-6-[2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 87457587
2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol
CID 88980399
6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91518643
(Z)-6-[2-(2-chloro-6-methylquinolin-3-yl)-4-phenyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 144184201
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate
CID 29486341

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 91581566) is 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is Cc1ccc2nc(Cl)c([C@H]3OC[C@@H](CC=CCCC(=O)O)[C@@H](c4ccccc4O)O3)cc2c1.
What is the InChIKey of 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is VWWQXSVTIHFTES-JWFGRAFASA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-16-11-12-21-18(13-16)14-20(25(27)28-21)26-32-15-17(7-3-2-4-10-23(30)31)24(33-26)19-8-5-6-9-22(19)29/h2-3,5-6,8-9,11-14,17,24,26,29H,4,7,10,15H2,1H3,(H,30,31)/t17-,24+,26+/m1/s1.
What are the key properties of 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 467.95 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 91581566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).