[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate

C28H23NO3 — CID 58800606

IUPAC[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H23NO3/c1-21(2)28(30)32-27-19-17-26(18-20-27)31-25-15-13-24(14-16-25)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-20H,1H2,2H3
InChIKeyMACGDMMUBLZBCG-UHFFFAOYSA-N
MW421.50 g/mol
LogP7.43
Rot. Bonds7

About [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate

[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate (PubChem CID 58800606) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
PubChem CID58800606
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H23NO3/c1-21(2)28(30)32-27-19-17-26(18-20-27)31-25-15-13-24(14-16-25)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-20H,1H2,2H3
InChIKeyMACGDMMUBLZBCG-UHFFFAOYSA-N
XLogP7.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800614
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[6-[N-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58520173
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] prop-2-enoate;[3-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 157164623
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58520185

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate (CID 58800606) is [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Oc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is MACGDMMUBLZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c1-21(2)28(30)32-27-19-17-26(18-20-27)31-25-15-13-24(14-16-25)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-20H,1H2,2H3.
What are the key properties of [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate?
[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 421.50 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58800606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).