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-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile
CID 69372675
7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 23437819
4-(4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 50768736
3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
CID 21035019
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
CID 142143779
7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055680
4-anilino-6-ethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055711
4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile
CID 43668947
6-methoxy-7-(methoxymethyl)-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 71211211
6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile
CID 89496193
4-(4-bromoanilino)-6-nitroquinoline-3-carbonitrile
CID 22466762

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).