3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate

C36H43NO4 — CID 90168252

IUPAC3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)/C=C/CC)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C36H43NO4/c1-5-7-13-35(38)40-25-9-11-30-16-21-32(22-17-30)37(34-20-15-28(3)29(4)27-34)33-23-18-31(19-24-33)12-10-26-41-36(39)14-8-6-2/h7-8,13-24,27H,5-6,9-12,25-26H2,1-4H3/b13-7+,14-8+
InChIKeyBBBVLEHMOHWRRN-FNCQTZNRSA-N
MW553.74 g/mol
LogP8.66
Rot. Bonds15

About 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate

3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate (PubChem CID 90168252) has the molecular formula C36H43NO4 and a molecular weight of 553.74 g/mol. Its IUPAC name is 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate.

Molecular Properties

Compound Name3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate
PubChem CID90168252
Molecular FormulaC36H43NO4
Molecular Weight553.74 g/mol
Exact Mass553.32
IUPAC Name3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)/C=C/CC)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C36H43NO4/c1-5-7-13-35(38)40-25-9-11-30-16-21-32(22-17-30)37(34-20-15-28(3)29(4)27-34)33-23-18-31(19-24-33)12-10-26-41-36(39)14-8-6-2/h7-8,13-24,27H,5-6,9-12,25-26H2,1-4H3/b13-7+,14-8+
InChIKeyBBBVLEHMOHWRRN-FNCQTZNRSA-N
XLogP8.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-but-2-enoyloxybutyl)-N-(3,4-dimethylphenyl)anilino]phenyl]butyl but-2-enoate
CID 123385636
3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate
CID 123450384
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate
CID 123360610
3-[4-(N-[4-[4-(N-[4-[3-[(E)-but-2-enoyl]oxypropyl]phenyl]-4-methylanilino)phenoxy]phenyl]-4-methylanilino)phenyl]propyl (E)-but-2-enoate
CID 90168269
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
N-[4-(2-aminoethyl)phenyl]-N-(3,4-dimethylphenyl)-3,4-dimethylaniline
CID 22900107
3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate
CID 58385650
[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methanol
CID 54528653
3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
CID 157421875

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate?
The IUPAC name of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate (CID 90168252) is 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate.
What is the SMILES notation for 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate?
The canonical SMILES for 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate is CC/C=C/C(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)/C=C/CC)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate?
The InChIKey is BBBVLEHMOHWRRN-FNCQTZNRSA-N. The full InChI is InChI=1S/C36H43NO4/c1-5-7-13-35(38)40-25-9-11-30-16-21-32(22-17-30)37(34-20-15-28(3)29(4)27-34)33-23-18-31(19-24-33)12-10-26-41-36(39)14-8-6-2/h7-8,13-24,27H,5-6,9-12,25-26H2,1-4H3/b13-7+,14-8+.
What are the key properties of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate?
3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate has a molecular weight of 553.74 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate is sourced from PubChem (CID 90168252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).