[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate

C35H29NO3 — CID 58800614

IUPAC[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H29NO3/c1-25(2)35(37)39-34-23-21-33(22-24-34)38-32-19-17-31(18-20-32)36(29-13-9-26(3)10-14-29)30-15-11-28(12-16-30)27-7-5-4-6-8-27/h4-24H,1H2,2-3H3
InChIKeyMPAOBEKEGFCSRC-UHFFFAOYSA-N
MW511.62 g/mol
LogP9.41
Rot. Bonds8

About [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate

[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate (PubChem CID 58800614) has the molecular formula C35H29NO3 and a molecular weight of 511.62 g/mol. Its IUPAC name is [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
PubChem CID58800614
Molecular FormulaC35H29NO3
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H29NO3/c1-25(2)35(37)39-34-23-21-33(22-24-34)38-32-19-17-31(18-20-32)36(29-13-9-26(3)10-14-29)30-15-11-28(12-16-30)27-7-5-4-6-8-27/h4-24H,1H2,2-3H3
InChIKeyMPAOBEKEGFCSRC-UHFFFAOYSA-N
XLogP9.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 59.41
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-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
[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
[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
[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-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[3-[4-(N-(4-chlorophenyl)-4-methylanilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 59366095
[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
CID 58205401
[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-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
CID 58205425
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate (CID 58800614) is [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is MPAOBEKEGFCSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO3/c1-25(2)35(37)39-34-23-21-33(22-24-34)38-32-19-17-31(18-20-32)36(29-13-9-26(3)10-14-29)30-15-11-28(12-16-30)27-7-5-4-6-8-27/h4-24H,1H2,2-3H3.
What are the key properties of [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate?
[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 511.62 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58800614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).