4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile

C27H26Cl2N4O3 — CID 11713407

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile
SMILESCCN(CC)Cc1cc(-c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)co1
InChIInChI=1S/C27H26Cl2N4O3/c1-5-33(6-2)14-18-7-16(15-36-18)19-8-23-20(9-25(19)34-3)27(17(12-30)13-31-23)32-24-11-26(35-4)22(29)10-21(24)28/h7-11,13,15H,5-6,14H2,1-4H3,(H,31,32)
InChIKeyPZNNYHNRBANRAT-UHFFFAOYSA-N
MW525.44 g/mol
LogP7.28
Rot. Bonds9

About 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile (PubChem CID 11713407) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile
PubChem CID11713407
Molecular FormulaC27H26Cl2N4O3
Molecular Weight525.44 g/mol
Exact Mass524.14
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile
SMILESCCN(CC)Cc1cc(-c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)co1
InChIInChI=1S/C27H26Cl2N4O3/c1-5-33(6-2)14-18-7-16(15-36-18)19-8-23-20(9-25(19)34-3)27(17(12-30)13-31-23)32-24-11-26(35-4)22(29)10-21(24)28/h7-11,13,15H,5-6,14H2,1-4H3,(H,31,32)
InChIKeyPZNNYHNRBANRAT-UHFFFAOYSA-N
XLogP7.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile (CID 11713407) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile is CCN(CC)Cc1cc(-c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)co1.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is PZNNYHNRBANRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c1-5-33(6-2)14-18-7-16(15-36-18)19-8-23-20(9-25(19)34-3)27(17(12-30)13-31-23)32-24-11-26(35-4)22(29)10-21(24)28/h7-11,13,15H,5-6,14H2,1-4H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 525.44 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 11713407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).