methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate

C18H13ClN2O5 — CID 55753463

IUPACmethyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2c(Cl)ccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN2O5/c1-25-18(22)12-5-7-16(15(9-12)21(23)24)26-10-13-14(19)6-4-11-3-2-8-20-17(11)13/h2-9H,10H2,1H3
InChIKeyTZCURIHXHCAYDB-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.16
Rot. Bonds5

About methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate

methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate (PubChem CID 55753463) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate
PubChem CID55753463
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Namemethyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2c(Cl)ccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN2O5/c1-25-18(22)12-5-7-16(15(9-12)21(23)24)26-10-13-14(19)6-4-11-3-2-8-20-17(11)13/h2-9H,10H2,1H3
InChIKeyTZCURIHXHCAYDB-UHFFFAOYSA-N
XLogP4.16
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003328
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
CID 26971082
methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 55374668
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
CID 39534520
quinolin-8-yl N-(4-chloro-3-nitrophenyl)carbamate
CID 5141993
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
8-[(4-chloro-2-nitrophenoxy)methyl]-6-fluoroquinoline
CID 38829933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate (CID 55753463) is methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCc2c(Cl)ccc3cccnc23)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate?
The InChIKey is TZCURIHXHCAYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-25-18(22)12-5-7-16(15(9-12)21(23)24)26-10-13-14(19)6-4-11-3-2-8-20-17(11)13/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate?
methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate has a molecular weight of 372.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate is sourced from PubChem (CID 55753463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).