4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine

C41H37N5O8 — CID 161478949

IUPAC4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine
SMILESCOc1cc2nccc(OC3=CC/C(=N/Cc4ccccc4[N+](=O)[O-])C=C3)c2cc1OC.COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC
InChIInChI=1S/C24H21N3O5.C17H16N2O3/c1-30-23-13-19-20(14-24(23)31-2)25-12-11-22(19)32-18-9-7-17(8-10-18)26-15-16-5-3-4-6-21(16)27(28)29;1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12/h3-7,9-14H,8,15H2,1-2H3;3-10H,18H2,1-2H3/b26-17+;
InChIKeyWECALWXSNXIRQK-VOGLITBBSA-N
MW727.77 g/mol
LogP8.65
Rot. Bonds11

About 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine

4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine (PubChem CID 161478949) has the molecular formula C41H37N5O8 and a molecular weight of 727.77 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine
PubChem CID161478949
Molecular FormulaC41H37N5O8
Molecular Weight727.77 g/mol
Exact Mass727.26
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine
SMILESCOc1cc2nccc(OC3=CC/C(=N/Cc4ccccc4[N+](=O)[O-])C=C3)c2cc1OC.COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC
InChIInChI=1S/C24H21N3O5.C17H16N2O3/c1-30-23-13-19-20(14-24(23)31-2)25-12-11-22(19)32-18-9-7-17(8-10-18)26-15-16-5-3-4-6-21(16)27(28)29;1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12/h3-7,9-14H,8,15H2,1-2H3;3-10H,18H2,1-2H3/b26-17+;
InChIKeyWECALWXSNXIRQK-VOGLITBBSA-N
XLogP8.65
TPSA162.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)oxyaniline;dihydrochloride
CID 118991674
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
CID 165143775
4-[7-(2-methoxyethoxy)-6-nitroquinolin-4-yl]oxyaniline
CID 142410654
4-(3-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline;hydrochloride
CID 133054183
4-(3-fluoro-4-nitrophenoxy)-7-methoxy-6-methylquinoline;propane
CID 142137161
4-(4-aminophenoxy)-7-(2-methoxyethoxy)quinoline-6-carbonitrile;7-(2-methoxyethoxy)-4-(4-nitrophenoxy)quinoline-6-carbonitrile
CID 160747273
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
4-(3-fluoro-4-nitrophenoxy)-6-methoxyquinolin-7-ol
CID 135621708
methane;4,6,7-trimethoxyquinoline
CID 157066291
4-(4-cyclopropylphenoxy)-6,7-dimethoxyquinoline
CID 160640233
2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1,4-dihydroisoquinolin-3-one
CID 58272759
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine (CID 161478949) is 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine is COc1cc2nccc(OC3=CC/C(=N/Cc4ccccc4[N+](=O)[O-])C=C3)c2cc1OC.COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine?
The InChIKey is WECALWXSNXIRQK-VOGLITBBSA-N. The full InChI is InChI=1S/C24H21N3O5.C17H16N2O3/c1-30-23-13-19-20(14-24(23)31-2)25-12-11-22(19)32-18-9-7-17(8-10-18)26-15-16-5-3-4-6-21(16)27(28)29;1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12/h3-7,9-14H,8,15H2,1-2H3;3-10H,18H2,1-2H3/b26-17+;.
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine?
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine has a molecular weight of 727.77 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(2-nitrophenyl)methyl]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 161478949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).