4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H14ClN3O3 — CID 5328857

IUPAC4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22)
InChIKeyDUDXBCAIXIMAKI-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.23
Rot. Bonds4

About 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328857) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328857
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22)
InChIKeyDUDXBCAIXIMAKI-UHFFFAOYSA-N
XLogP4.23
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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
2-Chloro-4-fluoro-5-{[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino}phenol
CID 5329016
Bosutinib Monohydrate
CID 11990828
6,7-Dimethoxy-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330468
4-[(3,5-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330472
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328840

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328857) is 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(O)c(Cl)c3)c2cc1OC.
What is the InChIKey of 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is DUDXBCAIXIMAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22).
What are the key properties of 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 355.78 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).