2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol

C19H18ClFN2O4 — CID 5329016

IUPAC2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol
SMILESCOCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIInChI=1S/C19H18ClFN2O4/c1-25-5-6-27-19-10-15-11(7-18(19)26-2)14(3-4-22-15)23-16-9-17(24)12(20)8-13(16)21/h3-4,7-10,24H,5-6H2,1-2H3,(H,22,23)
InChIKeyQGRWLEOULVUBBC-UHFFFAOYSA-N
MW392.81 g/mol
LogP4.51
Rot. Bonds7

About 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol (PubChem CID 5329016) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol
PubChem CID5329016
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol
SMILESCOCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIInChI=1S/C19H18ClFN2O4/c1-25-5-6-27-19-10-15-11(7-18(19)26-2)14(3-4-22-15)23-16-9-17(24)12(20)8-13(16)21/h3-4,7-10,24H,5-6H2,1-2H3,(H,22,23)
InChIKeyQGRWLEOULVUBBC-UHFFFAOYSA-N
XLogP4.51
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bosutinib
CID 5328940
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328931
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-ethyl-1-piperazinyl)propoxy]-6-methoxy-3-quinolinecarbonitrile
CID 5328941
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy}-6-methoxyquinoline-3-carbonitrile
CID 5328945
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 5328948
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-methylpiperidin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5330083
Bosutinib Monohydrate
CID 11990828
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328841
4-[(3-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328844
4-[(4-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(3-Chloro-4-fluorophenylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328851

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol (CID 5329016) is 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol is COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC.
What is the InChIKey of 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol?
The InChIKey is QGRWLEOULVUBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-25-5-6-27-19-10-15-11(7-18(19)26-2)14(3-4-22-15)23-16-9-17(24)12(20)8-13(16)21/h3-4,7-10,24H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol has a molecular weight of 392.81 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol is sourced from PubChem (CID 5329016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).