(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid

C45H41N3O2 — CID 88907076

IUPAC(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid
SMILESCCC(C)c1ccc(N2CCCc3cc(/C(=C/C=C/C=C(\C#N)C(=O)O)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1
InChIInChI=1S/C45H41N3O2/c1-3-33(2)34-20-25-39(26-21-34)47-30-12-14-37-31-36(24-29-44(37)47)43(19-11-10-13-38(32-46)45(49)50)35-22-27-42(28-23-35)48(40-15-6-4-7-16-40)41-17-8-5-9-18-41/h4-11,13,15-29,31,33H,3,12,14,30H2,1-2H3,(H,49,50)/b11-10+,38-13+,43-19+
InChIKeyYGPMKPNCSUFYCY-IZIBQKEYSA-N
MW655.84 g/mol
LogP11.28
Rot. Bonds11

About (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid (PubChem CID 88907076) has the molecular formula C45H41N3O2 and a molecular weight of 655.84 g/mol. Its IUPAC name is (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid
PubChem CID88907076
Molecular FormulaC45H41N3O2
Molecular Weight655.84 g/mol
Exact Mass655.32
IUPAC Name(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid
SMILESCCC(C)c1ccc(N2CCCc3cc(/C(=C/C=C/C=C(\C#N)C(=O)O)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1
InChIInChI=1S/C45H41N3O2/c1-3-33(2)34-20-25-39(26-21-34)47-30-12-14-37-31-36(24-29-44(37)47)43(19-11-10-13-38(32-46)45(49)50)35-22-27-42(28-23-35)48(40-15-6-4-7-16-40)41-17-8-5-9-18-41/h4-11,13,15-29,31,33H,3,12,14,30H2,1-2H3,(H,49,50)/b11-10+,38-13+,43-19+
InChIKeyYGPMKPNCSUFYCY-IZIBQKEYSA-N
XLogP11.28
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid (CID 88907076) is (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid is CCC(C)c1ccc(N2CCCc3cc(/C(=C/C=C/C=C(\C#N)C(=O)O)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1.
What is the InChIKey of (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid?
The InChIKey is YGPMKPNCSUFYCY-IZIBQKEYSA-N. The full InChI is InChI=1S/C45H41N3O2/c1-3-33(2)34-20-25-39(26-21-34)47-30-12-14-37-31-36(24-29-44(37)47)43(19-11-10-13-38(32-46)45(49)50)35-22-27-42(28-23-35)48(40-15-6-4-7-16-40)41-17-8-5-9-18-41/h4-11,13,15-29,31,33H,3,12,14,30H2,1-2H3,(H,49,50)/b11-10+,38-13+,43-19+.
What are the key properties of (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid has a molecular weight of 655.84 g/mol, XLogP of 11.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 88907076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).