7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile

C22H14BrN3O — CID 23437881

IUPAC7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(Br)ccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H14BrN3O/c23-16-6-11-20-21(12-16)25-14-15(13-24)22(20)26-17-7-9-19(10-8-17)27-18-4-2-1-3-5-18/h1-12,14H,(H,25,26)
InChIKeyDZLWEQBNBCEXRD-UHFFFAOYSA-N
MW416.28 g/mol
LogP6.40
Rot. Bonds4

About 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile

7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile (PubChem CID 23437881) has the molecular formula C22H14BrN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
PubChem CID23437881
Molecular FormulaC22H14BrN3O
Molecular Weight416.28 g/mol
Exact Mass415.03
IUPAC Name7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(Br)ccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H14BrN3O/c23-16-6-11-20-21(12-16)25-14-15(13-24)22(20)26-17-7-9-19(10-8-17)27-18-4-2-1-3-5-18/h1-12,14H,(H,25,26)
InChIKeyDZLWEQBNBCEXRD-UHFFFAOYSA-N
XLogP6.40
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-Bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328838
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328840
4-(3-Bromophenylamino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile
CID 5328873
4-(3-Bromophenylamino)-7-ethoxy-6-methoxyquinoline-3-carbonitrile
CID 5328874
4-[(3-Bromophenyl)amino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 5328882
4-[(3-Bromo-2-methylphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328869
9-(3-Bromophenylamino)-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 5328875
N-(4-methoxyphenyl)quinolin-4-amine
CID 739629
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
6-Methoxy-4-(4-phenoxy-phenylamino)-quinoline-3-carbonitrile
CID 44328166
4-(4-Phenoxy-phenylamino)-quinoline-3-carbonitrile
CID 44328252
N-(4-phenoxyphenyl)quinolin-4-amine
CID 44585573

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile (CID 23437881) is 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile is N#Cc1cnc2cc(Br)ccc2c1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
The InChIKey is DZLWEQBNBCEXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O/c23-16-6-11-20-21(12-16)25-14-15(13-24)22(20)26-17-7-9-19(10-8-17)27-18-4-2-1-3-5-18/h1-12,14H,(H,25,26).
What are the key properties of 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile?
7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile has a molecular weight of 416.28 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 23437881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).