4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile

C28H26Cl2N4O4 — CID 5330437

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N4O4/c1-35-25-14-24(21(29)13-22(25)30)33-28-19(15-31)16-32-23-10-18-12-27(26(36-2)11-17(18)9-20(23)28)38-8-5-34-3-6-37-7-4-34/h9-14,16H,3-8H2,1-2H3,(H,32,33)
InChIKeyUNZHPVUBBKLAJR-UHFFFAOYSA-N
MW553.45 g/mol
LogP6.04
Rot. Bonds8

About 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile (PubChem CID 5330437) has the molecular formula C28H26Cl2N4O4 and a molecular weight of 553.45 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile
PubChem CID5330437
Molecular FormulaC28H26Cl2N4O4
Molecular Weight553.45 g/mol
Exact Mass552.13
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N4O4/c1-35-25-14-24(21(29)13-22(25)30)33-28-19(15-31)16-32-23-10-18-12-27(26(36-2)11-17(18)9-20(23)28)38-8-5-34-3-6-37-7-4-34/h9-14,16H,3-8H2,1-2H3,(H,32,33)
InChIKeyUNZHPVUBBKLAJR-UHFFFAOYSA-N
XLogP6.04
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile (CID 5330437) is 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
The InChIKey is UNZHPVUBBKLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4/c1-35-25-14-24(21(29)13-22(25)30)33-28-19(15-31)16-32-23-10-18-12-27(26(36-2)11-17(18)9-20(23)28)38-8-5-34-3-6-37-7-4-34/h9-14,16H,3-8H2,1-2H3,(H,32,33).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile has a molecular weight of 553.45 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).