2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol

C26H28ClNO3 — CID 88980399

IUPAC2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol
SMILESCCC/C=C\C[C@@H]1CO[C@H](c2cc3cc(C)ccc3nc2Cl)O[C@@H]1c1ccccc1O
InChIInChI=1S/C26H28ClNO3/c1-3-4-5-6-9-18-16-30-26(31-24(18)20-10-7-8-11-23(20)29)21-15-19-14-17(2)12-13-22(19)28-25(21)27/h5-8,10-15,18,24,26,29H,3-4,9,16H2,1-2H3/b6-5-/t18-,24+,26+/m1/s1
InChIKeyCWZPNGLTQNRDPX-QZFXCRJGSA-N
MW437.97 g/mol
LogP7.05
Rot. Bonds6

About 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol

2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol (PubChem CID 88980399) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol.

Molecular Properties

Compound Name2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol
PubChem CID88980399
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Name2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol
SMILESCCC/C=C\C[C@@H]1CO[C@H](c2cc3cc(C)ccc3nc2Cl)O[C@@H]1c1ccccc1O
InChIInChI=1S/C26H28ClNO3/c1-3-4-5-6-9-18-16-30-26(31-24(18)20-10-7-8-11-23(20)29)21-15-19-14-17(2)12-13-22(19)28-25(21)27/h5-8,10-15,18,24,26,29H,3-4,9,16H2,1-2H3/b6-5-/t18-,24+,26+/m1/s1
InChIKeyCWZPNGLTQNRDPX-QZFXCRJGSA-N
XLogP7.05
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol?
The IUPAC name of 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol (CID 88980399) is 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol.
What is the SMILES notation for 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol?
The canonical SMILES for 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol is CCC/C=C\C[C@@H]1CO[C@H](c2cc3cc(C)ccc3nc2Cl)O[C@@H]1c1ccccc1O.
What is the InChIKey of 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol?
The InChIKey is CWZPNGLTQNRDPX-QZFXCRJGSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-3-4-5-6-9-18-16-30-26(31-24(18)20-10-7-8-11-23(20)29)21-15-19-14-17(2)12-13-22(19)28-25(21)27/h5-8,10-15,18,24,26,29H,3-4,9,16H2,1-2H3/b6-5-/t18-,24+,26+/m1/s1.
What are the key properties of 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol?
2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol has a molecular weight of 437.97 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-5-[(Z)-hex-2-enyl]-1,3-dioxan-4-yl]phenol is sourced from PubChem (CID 88980399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).