methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate

C17H16ClNO5 — CID 129285463

IUPACmethyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc2cc(OC)ccc2nc1Cl
InChIInChI=1S/C17H16ClNO5/c1-9(17(21)23-4)15(24-10(2)20)13-8-11-7-12(22-3)5-6-14(11)19-16(13)18/h5-8,15H,1H2,2-4H3
InChIKeyWMWPRKAVDKDMNX-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate (PubChem CID 129285463) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
PubChem CID129285463
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Namemethyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc2cc(OC)ccc2nc1Cl
InChIInChI=1S/C17H16ClNO5/c1-9(17(21)23-4)15(24-10(2)20)13-8-11-7-12(22-3)5-6-14(11)19-16(13)18/h5-8,15H,1H2,2-4H3
InChIKeyWMWPRKAVDKDMNX-UHFFFAOYSA-N
XLogP3.23
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate
CID 145339665
1-(2-chloro-6-methoxyquinolin-3-yl)pentan-1-ol
CID 132776082
1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821236
methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
CID 155255153
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
CID 56964528
methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
CID 129247958
methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
CID 11222452
2-chloro-N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 9016382
2-chloro-3-(fluoromethyl)-6-methoxyquinoline
CID 163369933
CID 71551368
CID 71551368
methyl 6-ethoxy-2-methoxyquinoline-3-carboxylate
CID 119054863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate (CID 129285463) is methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1cc2cc(OC)ccc2nc1Cl.
What is the InChIKey of methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate?
The InChIKey is WMWPRKAVDKDMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-9(17(21)23-4)15(24-10(2)20)13-8-11-7-12(22-3)5-6-14(11)19-16(13)18/h5-8,15H,1H2,2-4H3.
What are the key properties of methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate has a molecular weight of 349.77 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 129285463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).