4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline

C20H20N2O5 — CID 147472862

IUPAC4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(OC3C=CC([N+](=O)[O-])=CC3C3CC3)c2cc1OC
InChIInChI=1S/C20H20N2O5/c1-25-19-10-15-16(11-20(19)26-2)21-8-7-18(15)27-17-6-5-13(22(23)24)9-14(17)12-3-4-12/h5-12,14,17H,3-4H2,1-2H3
InChIKeyFCCVPYPOWANHBM-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.76
Rot. Bonds6

About 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline

4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline (PubChem CID 147472862) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline.

Molecular Properties

Compound Name4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline
PubChem CID147472862
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(OC3C=CC([N+](=O)[O-])=CC3C3CC3)c2cc1OC
InChIInChI=1S/C20H20N2O5/c1-25-19-10-15-16(11-20(19)26-2)21-8-7-18(15)27-17-6-5-13(22(23)24)9-14(17)12-3-4-12/h5-12,14,17H,3-4H2,1-2H3
InChIKeyFCCVPYPOWANHBM-UHFFFAOYSA-N
XLogP3.76
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.76
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

4-(6,7-dimethoxyquinolin-4-yl)oxycyclohexan-1-amine
CID 139337026
methane;4,6,7-trimethoxyquinoline
CID 157066291
4-(3-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline;hydrochloride
CID 133054183
4-(4-cyclopropylphenoxy)-6,7-dimethoxyquinoline
CID 160640233
7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline
CID 91061832
4,6-dimethoxy-7-pentan-3-yloxyquinoline
CID 155219752
6,7-dimethoxy-4-[[4-(sulfinatoamino)cyclohexyl]amino]quinoline
CID 155099947
(6,7-dimethoxyquinolin-4-yl)phosphane
CID 118485424
(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine
CID 163766229
6-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-7-phenylmethoxyquinoline
CID 68837215
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline?
The IUPAC name of 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline (CID 147472862) is 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline.
What is the SMILES notation for 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline?
The canonical SMILES for 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline is COc1cc2nccc(OC3C=CC([N+](=O)[O-])=CC3C3CC3)c2cc1OC.
What is the InChIKey of 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline?
The InChIKey is FCCVPYPOWANHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-25-19-10-15-16(11-20(19)26-2)21-8-7-18(15)27-17-6-5-13(22(23)24)9-14(17)12-3-4-12/h5-12,14,17H,3-4H2,1-2H3.
What are the key properties of 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline?
4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline has a molecular weight of 368.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclopropyl-4-nitrocyclohexa-2,4-dien-1-yl)oxy-6,7-dimethoxyquinoline is sourced from PubChem (CID 147472862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).