3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate

C37H37NO3 — CID 170284469

IUPAC3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
SMILESC=CC(=C)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H37NO3/c1-4-29(3)40-27-9-11-30-15-21-34(22-16-30)38(36-25-19-33(20-26-36)32-13-7-6-8-14-32)35-23-17-31(18-24-35)12-10-28-41-37(39)5-2/h4-8,13-26H,1-3,9-12,27-28H2
InChIKeyJAGYYMKRKNCIHV-UHFFFAOYSA-N
MW543.71 g/mol
LogP9.13
Rot. Bonds15

About 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate

3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate (PubChem CID 170284469) has the molecular formula C37H37NO3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
PubChem CID170284469
Molecular FormulaC37H37NO3
Molecular Weight543.71 g/mol
Exact Mass543.28
IUPAC Name3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
SMILESC=CC(=C)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H37NO3/c1-4-29(3)40-27-9-11-30-15-21-34(22-16-30)38(36-25-19-33(20-26-36)32-13-7-6-8-14-32)35-23-17-31(18-24-35)12-10-28-41-37(39)5-2/h4-8,13-26H,1-3,9-12,27-28H2
InChIKeyJAGYYMKRKNCIHV-UHFFFAOYSA-N
XLogP9.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
CID 170682277
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
2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 59935405
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]ethyl prop-2-enoate;3-[4-(4-methyl-N-[4-[4-(4-methyl-N-[4-(3-prop-2-enoyloxypropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propyl prop-2-enoate
CID 161287595
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate (CID 170284469) is 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate is C=CC(=C)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate?
The InChIKey is JAGYYMKRKNCIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO3/c1-4-29(3)40-27-9-11-30-15-21-34(22-16-30)38(36-25-19-33(20-26-36)32-13-7-6-8-14-32)35-23-17-31(18-24-35)12-10-28-41-37(39)5-2/h4-8,13-26H,1-3,9-12,27-28H2.
What are the key properties of 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate?
3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate has a molecular weight of 543.71 g/mol, XLogP of 9.13, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate is sourced from PubChem (CID 170284469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).