[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate

C28H29NO4 — CID 58800664

IUPAC[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29NO4/c1-22(2)28(31)32-21-11-5-10-16-27(30)33-26-19-17-25(18-20-26)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,17-20H,1,5,10-11,16,21H2,2H3
InChIKeyHPKUVGZQCFTUOB-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.74
Rot. Bonds11

About [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate

[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 58800664) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID58800664
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29NO4/c1-22(2)28(31)32-21-11-5-10-16-27(30)33-26-19-17-25(18-20-26)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,17-20H,1,5,10-11,16,21H2,2H3
InChIKeyHPKUVGZQCFTUOB-UHFFFAOYSA-N
XLogP6.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.74
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate 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

(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
CID 174305038
[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800606
[4-[4-[N-[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520075
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709

Frequently Asked Questions

What is the IUPAC name of [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate (CID 58800664) is [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)Oc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is HPKUVGZQCFTUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-22(2)28(31)32-21-11-5-10-16-27(30)33-26-19-17-25(18-20-26)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,17-20H,1,5,10-11,16,21H2,2H3.
What are the key properties of [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 443.54 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 58800664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).