3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde

C37H38N2O2 — CID 145450897

IUPAC3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde
SMILESC=Cc1c(C(=C)C/C=C\C=C/C)n(CC)c2cc(C=O)c(N(CC)c3c(C)cccc3-c3ccccc3)cc2c1=O
InChIInChI=1S/C37H38N2O2/c1-7-11-12-14-18-26(5)35-30(8-2)37(41)32-24-33(29(25-40)23-34(32)39(35)10-4)38(9-3)36-27(6)19-17-22-31(36)28-20-15-13-16-21-28/h7-8,11-17,19-25H,2,5,9-10,18H2,1,3-4,6H3/b11-7-,14-12-
InChIKeyCTECEEBMVKJNEN-QUGLMBAUSA-N
MW542.72 g/mol
LogP9.15
Rot. Bonds11

About 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde

3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde (PubChem CID 145450897) has the molecular formula C37H38N2O2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde
PubChem CID145450897
Molecular FormulaC37H38N2O2
Molecular Weight542.72 g/mol
Exact Mass542.29
IUPAC Name3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde
SMILESC=Cc1c(C(=C)C/C=C\C=C/C)n(CC)c2cc(C=O)c(N(CC)c3c(C)cccc3-c3ccccc3)cc2c1=O
InChIInChI=1S/C37H38N2O2/c1-7-11-12-14-18-26(5)35-30(8-2)37(41)32-24-33(29(25-40)23-34(32)39(35)10-4)38(9-3)36-27(6)19-17-22-31(36)28-20-15-13-16-21-28/h7-8,11-17,19-25H,2,5,9-10,18H2,1,3-4,6H3/b11-7-,14-12-
InChIKeyCTECEEBMVKJNEN-QUGLMBAUSA-N
XLogP9.15
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde?
The IUPAC name of 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde (CID 145450897) is 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde.
What is the SMILES notation for 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde?
The canonical SMILES for 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde is C=Cc1c(C(=C)C/C=C\C=C/C)n(CC)c2cc(C=O)c(N(CC)c3c(C)cccc3-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde?
The InChIKey is CTECEEBMVKJNEN-QUGLMBAUSA-N. The full InChI is InChI=1S/C37H38N2O2/c1-7-11-12-14-18-26(5)35-30(8-2)37(41)32-24-33(29(25-40)23-34(32)39(35)10-4)38(9-3)36-27(6)19-17-22-31(36)28-20-15-13-16-21-28/h7-8,11-17,19-25H,2,5,9-10,18H2,1,3-4,6H3/b11-7-,14-12-.
What are the key properties of 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde?
3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde has a molecular weight of 542.72 g/mol, XLogP of 9.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-ethyl-6-(N-ethyl-2-methyl-6-phenylanilino)-2-[(4Z,6Z)-octa-1,4,6-trien-2-yl]-4-oxoquinoline-7-carbaldehyde is sourced from PubChem (CID 145450897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).