quinolin-7-yl 3,5-dihydroxyhept-6-enoate

C16H17NO4 — CID 22172773

IUPACquinolin-7-yl 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)Oc1ccc2cccnc2c1
InChIInChI=1S/C16H17NO4/c1-2-12(18)8-13(19)9-16(20)21-14-6-5-11-4-3-7-17-15(11)10-14/h2-7,10,12-13,18-19H,1,8-9H2
InChIKeyJCEKJQBGQDALGG-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.83
Rot. Bonds6

About quinolin-7-yl 3,5-dihydroxyhept-6-enoate

quinolin-7-yl 3,5-dihydroxyhept-6-enoate (PubChem CID 22172773) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is quinolin-7-yl 3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namequinolin-7-yl 3,5-dihydroxyhept-6-enoate
PubChem CID22172773
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namequinolin-7-yl 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)Oc1ccc2cccnc2c1
InChIInChI=1S/C16H17NO4/c1-2-12(18)8-13(19)9-16(20)21-14-6-5-11-4-3-7-17-15(11)10-14/h2-7,10,12-13,18-19H,1,8-9H2
InChIKeyJCEKJQBGQDALGG-UHFFFAOYSA-N
XLogP1.83
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

quinolin-7-yl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate
CID 139543960
quinolin-7-yl quinoline-7-carboxylate
CID 142797869
quinolin-7-yl N,N-dimethylcarbamate
CID 11218314
7-(dichloromethoxy)quinoline
CID 174788382
quinolin-7-yl N,N-diethylcarbamate
CID 11334036
2-quinolin-7-yloxyacetohydrazide
CID 107315402
1-quinolin-7-ylprop-2-en-1-one
CID 103453564
(E)-3-amino-2-hydrazinyl-3-quinolin-7-yloxyprop-2-enoic acid
CID 142617718
3-methyl-2-quinolin-7-yloxybutanoic acid
CID 107313050
3-quinolin-7-yloxypropanal
CID 107314214
dinaphthalen-2-yl (2S)-2-hydroxybutanedioate
CID 101049041
2-(methylamino)-3-quinolin-7-yloxypropanoic acid
CID 107314757

Frequently Asked Questions

What is the IUPAC name of quinolin-7-yl 3,5-dihydroxyhept-6-enoate?
The IUPAC name of quinolin-7-yl 3,5-dihydroxyhept-6-enoate (CID 22172773) is quinolin-7-yl 3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for quinolin-7-yl 3,5-dihydroxyhept-6-enoate?
The canonical SMILES for quinolin-7-yl 3,5-dihydroxyhept-6-enoate is C=CC(O)CC(O)CC(=O)Oc1ccc2cccnc2c1.
What is the InChIKey of quinolin-7-yl 3,5-dihydroxyhept-6-enoate?
The InChIKey is JCEKJQBGQDALGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-12(18)8-13(19)9-16(20)21-14-6-5-11-4-3-7-17-15(11)10-14/h2-7,10,12-13,18-19H,1,8-9H2.
What are the key properties of quinolin-7-yl 3,5-dihydroxyhept-6-enoate?
quinolin-7-yl 3,5-dihydroxyhept-6-enoate has a molecular weight of 287.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-7-yl 3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 22172773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).