2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile

C31H25N3O4 — CID 90071525

IUPAC2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile
SMILESCOc1cc2nccc(Nc3ccc(Oc4cccc(COc5ccccc5C#N)c4)cc3)c2cc1OC
InChIInChI=1S/C31H25N3O4/c1-35-30-17-26-27(14-15-33-28(26)18-31(30)36-2)34-23-10-12-24(13-11-23)38-25-8-5-6-21(16-25)20-37-29-9-4-3-7-22(29)19-32/h3-18H,20H2,1-2H3,(H,33,34)
InChIKeyKIEURQRBBRTCMM-UHFFFAOYSA-N
MW503.56 g/mol
LogP7.24
Rot. Bonds9

About 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile

2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile (PubChem CID 90071525) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile
PubChem CID90071525
Molecular FormulaC31H25N3O4
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Name2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile
SMILESCOc1cc2nccc(Nc3ccc(Oc4cccc(COc5ccccc5C#N)c4)cc3)c2cc1OC
InChIInChI=1S/C31H25N3O4/c1-35-30-17-26-27(14-15-33-28(26)18-31(30)36-2)34-23-10-12-24(13-11-23)38-25-8-5-6-21(16-25)20-37-29-9-4-3-7-22(29)19-32/h3-18H,20H2,1-2H3,(H,33,34)
InChIKeyKIEURQRBBRTCMM-UHFFFAOYSA-N
XLogP7.24
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile with MolForge

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Related Compounds

6,7-dimethoxy-N-(4-naphthalen-2-yloxyphenyl)quinolin-4-amine
CID 166515203
6,7-dimethoxy-N-(3-phenoxyphenyl)quinolin-4-amine;N-(3-phenoxyphenyl)quinolin-4-amine;dihydrochloride
CID 67730198
6,7-dimethoxy-N-(3-methoxyphenyl)quinolin-4-amine
CID 53264717
N-[4-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]methyl]phenyl]acetamide
CID 44532199
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600
3-[(6,7-dimethoxyquinolin-4-yl)amino]phenol;hydrochloride
CID 22646651
3-[(3-methoxyphenyl)methoxy]pyridine-4-carbonitrile
CID 113269444
4-(4-chloro-2-fluoroanilino)-7-phenylmethoxyquinoline-6-carbonitrile;hydrochloride
CID 22646535
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
6-methoxy-7-(methoxymethyl)-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 71211211
2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
CID 175809881

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile?
The IUPAC name of 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile (CID 90071525) is 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile?
The canonical SMILES for 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile is COc1cc2nccc(Nc3ccc(Oc4cccc(COc5ccccc5C#N)c4)cc3)c2cc1OC.
What is the InChIKey of 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile?
The InChIKey is KIEURQRBBRTCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-35-30-17-26-27(14-15-33-28(26)18-31(30)36-2)34-23-10-12-24(13-11-23)38-25-8-5-6-21(16-25)20-37-29-9-4-3-7-22(29)19-32/h3-18H,20H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile?
2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile has a molecular weight of 503.56 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 90071525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).