methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate

C20H16ClNO4 — CID 145339665

IUPACmethyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc2ccc3ccccc3c2nc1Cl
InChIInChI=1S/C20H16ClNO4/c1-11(20(24)25-3)18(26-12(2)23)16-10-14-9-8-13-6-4-5-7-15(13)17(14)22-19(16)21/h4-10,18H,1H2,2-3H3
InChIKeyYHROPUPKYGCFAN-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.37
Rot. Bonds4

About methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate (PubChem CID 145339665) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate
PubChem CID145339665
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namemethyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc2ccc3ccccc3c2nc1Cl
InChIInChI=1S/C20H16ClNO4/c1-11(20(24)25-3)18(26-12(2)23)16-10-14-9-8-13-6-4-5-7-15(13)17(14)22-19(16)21/h4-10,18H,1H2,2-3H3
InChIKeyYHROPUPKYGCFAN-UHFFFAOYSA-N
XLogP4.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
CID 129285463
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-[acetyloxy-(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 102337545
methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
CID 155255153
methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
CID 11222452
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
CID 129247958
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
CID 56964528
methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
CID 134836082
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate (CID 145339665) is methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1cc2ccc3ccccc3c2nc1Cl.
What is the InChIKey of methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate?
The InChIKey is YHROPUPKYGCFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-11(20(24)25-3)18(26-12(2)23)16-10-14-9-8-13-6-4-5-7-15(13)17(14)22-19(16)21/h4-10,18H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate has a molecular weight of 369.80 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 145339665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).