4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C32H43N3O5 — CID 5330471

IUPAC4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCCCCCCCCCCCCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C32H43N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-40-32-29(38-4)17-24(18-30(32)39-5)35-31-23(21-33)22-34-26-20-28(37-3)27(36-2)19-25(26)31/h17-20,22H,6-16H2,1-5H3,(H,34,35)
InChIKeyDQJRUAUOHVDMMZ-UHFFFAOYSA-N
MW549.71 g/mol
LogP8.18
Rot. Bonds18

About 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5330471) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5330471
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Name4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCCCCCCCCCCCCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C32H43N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-40-32-29(38-4)17-24(18-30(32)39-5)35-31-23(21-33)22-34-26-20-28(37-3)27(36-2)19-25(26)31/h17-20,22H,6-16H2,1-5H3,(H,34,35)
InChIKeyDQJRUAUOHVDMMZ-UHFFFAOYSA-N
XLogP8.18
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5330471) is 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is CCCCCCCCCCCCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is DQJRUAUOHVDMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-40-32-29(38-4)17-24(18-30(32)39-5)35-31-23(21-33)22-34-26-20-28(37-3)27(36-2)19-25(26)31/h17-20,22H,6-16H2,1-5H3,(H,34,35).
What are the key properties of 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 549.71 g/mol, XLogP of 8.18, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5330471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).