(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol

C14H16ClNO3 — CID 10265756

IUPAC(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
SMILESCOc1ccc2cc([C@@H](O)C[C@H](C)O)c(Cl)nc2c1
InChIInChI=1S/C14H16ClNO3/c1-8(17)5-13(18)11-6-9-3-4-10(19-2)7-12(9)16-14(11)15/h3-4,6-8,13,17-18H,5H2,1-2H3/t8-,13-/m0/s1
InChIKeyKOKAVCCRJXHHHP-SDBXPKJASA-N
MW281.74 g/mol
LogP2.70
Rot. Bonds4

About (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol

(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol (PubChem CID 10265756) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol.

Molecular Properties

Compound Name(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
PubChem CID10265756
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
SMILESCOc1ccc2cc([C@@H](O)C[C@H](C)O)c(Cl)nc2c1
InChIInChI=1S/C14H16ClNO3/c1-8(17)5-13(18)11-6-9-3-4-10(19-2)7-12(9)16-14(11)15/h3-4,6-8,13,17-18H,5H2,1-2H3/t8-,13-/m0/s1
InChIKeyKOKAVCCRJXHHHP-SDBXPKJASA-N
XLogP2.70
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-6-methoxyquinolin-3-yl)pentan-1-ol
CID 132776082
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
CID 103706012
2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823
4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one
CID 10106830
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66105033
1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821236
2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate
CID 4736776
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
4-chloro-7-methoxy-2-propan-2-ylquinazoline
CID 106584178

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol?
The IUPAC name of (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol (CID 10265756) is (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol.
What is the SMILES notation for (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol?
The canonical SMILES for (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol is COc1ccc2cc([C@@H](O)C[C@H](C)O)c(Cl)nc2c1.
What is the InChIKey of (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol?
The InChIKey is KOKAVCCRJXHHHP-SDBXPKJASA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-8(17)5-13(18)11-6-9-3-4-10(19-2)7-12(9)16-14(11)15/h3-4,6-8,13,17-18H,5H2,1-2H3/t8-,13-/m0/s1.
What are the key properties of (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol?
(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol has a molecular weight of 281.74 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol is sourced from PubChem (CID 10265756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).