4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile

C22H15Cl2N5O — CID 5330499

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(/C=C/n4ccnc4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2N5O/c1-30-21-10-20(17(23)9-18(21)24)28-22-15(11-25)12-27-19-8-14(2-3-16(19)22)4-6-29-7-5-26-13-29/h2-10,12-13H,1H3,(H,27,28)/b6-4+
InChIKeyOYGZJKLFSBNKHN-GQCTYLIASA-N
MW436.30 g/mol
LogP5.99
Rot. Bonds5

About 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile (PubChem CID 5330499) has the molecular formula C22H15Cl2N5O and a molecular weight of 436.30 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile
PubChem CID5330499
Molecular FormulaC22H15Cl2N5O
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(/C=C/n4ccnc4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2N5O/c1-30-21-10-20(17(23)9-18(21)24)28-22-15(11-25)12-27-19-8-14(2-3-16(19)22)4-6-29-7-5-26-13-29/h2-10,12-13H,1H3,(H,27,28)/b6-4+
InChIKeyOYGZJKLFSBNKHN-GQCTYLIASA-N
XLogP5.99
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile (CID 5330499) is 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(/C=C/n4ccnc4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile?
The InChIKey is OYGZJKLFSBNKHN-GQCTYLIASA-N. The full InChI is InChI=1S/C22H15Cl2N5O/c1-30-21-10-20(17(23)9-18(21)24)28-22-15(11-25)12-27-19-8-14(2-3-16(19)22)4-6-29-7-5-26-13-29/h2-10,12-13H,1H3,(H,27,28)/b6-4+.
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile has a molecular weight of 436.30 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[(E)-2-imidazol-1-ylethenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).