methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate

C25H27NO2 — CID 56600428

IUPACmethyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate
SMILESCCCNC1=C(C(=O)OC)C(c2ccccc2)CC(/C=C/c2ccccc2)=C1
InChIInChI=1S/C25H27NO2/c1-3-16-26-23-18-20(15-14-19-10-6-4-7-11-19)17-22(24(23)25(27)28-2)21-12-8-5-9-13-21/h4-15,18,22,26H,3,16-17H2,1-2H3/b15-14+
InChIKeyBBPUHMYUBKHCLS-CCEZHUSRSA-N
MW373.50 g/mol
LogP5.24
Rot. Bonds7

About methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate

methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 56600428) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate
PubChem CID56600428
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Namemethyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate
SMILESCCCNC1=C(C(=O)OC)C(c2ccccc2)CC(/C=C/c2ccccc2)=C1
InChIInChI=1S/C25H27NO2/c1-3-16-26-23-18-20(15-14-19-10-6-4-7-11-19)17-22(24(23)25(27)28-2)21-12-8-5-9-13-21/h4-15,18,22,26H,3,16-17H2,1-2H3/b15-14+
InChIKeyBBPUHMYUBKHCLS-CCEZHUSRSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14994254
Methyl butanoate;methyl 4-(2-iodophenyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 44318521
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334371
1,4-Dihydro-2,6-dimethyl-4-(3-methylphenyl)-3,5-pyridinedicarboxylic acid dimethyl ester
CID 133439
Dimethyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726139
Dimethyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 12640525

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate (CID 56600428) is methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate is CCCNC1=C(C(=O)OC)C(c2ccccc2)CC(/C=C/c2ccccc2)=C1.
What is the InChIKey of methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BBPUHMYUBKHCLS-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-16-26-23-18-20(15-14-19-10-6-4-7-11-19)17-22(24(23)25(27)28-2)21-12-8-5-9-13-21/h4-15,18,22,26H,3,16-17H2,1-2H3/b15-14+.
What are the key properties of methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate?
methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenyl-4-[(E)-2-phenylethenyl]-2-(propylamino)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 56600428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).