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

C34H31NO4 — CID 59832811

IUPAC[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(N(c2ccc(COC(=O)C(=C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H31NO4/c1-24(2)33(36)38-22-26-10-16-30(17-11-26)35(31-18-12-27(13-19-31)23-39-34(37)25(3)4)32-20-14-29(15-21-32)28-8-6-5-7-9-28/h5-21H,1,3,22-23H2,2,4H3
InChIKeyFHUVLVJMQNMNLT-UHFFFAOYSA-N
MW517.63 g/mol
LogP8.06
Rot. Bonds10

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

[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 59832811) has the molecular formula C34H31NO4 and a molecular weight of 517.63 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
PubChem CID59832811
Molecular FormulaC34H31NO4
Molecular Weight517.63 g/mol
Exact Mass517.23
IUPAC Name[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(N(c2ccc(COC(=O)C(=C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H31NO4/c1-24(2)33(36)38-22-26-10-16-30(17-11-26)35(31-18-12-27(13-19-31)23-39-34(37)25(3)4)32-20-14-29(15-21-32)28-8-6-5-7-9-28/h5-21H,1,3,22-23H2,2,4H3
InChIKeyFHUVLVJMQNMNLT-UHFFFAOYSA-N
XLogP8.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-(N-phenylanilino)phenyl]phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 59392192
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832690
2-[[4-(N-phenylanilino)phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 59392121
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139921070
[4-[N-(3,4-dimethylphenyl)-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392120
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
[4-[N-[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethyl)-N-[4-(2-methylprop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392167

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate (CID 59832811) is [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(N(c2ccc(COC(=O)C(=C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is FHUVLVJMQNMNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO4/c1-24(2)33(36)38-22-26-10-16-30(17-11-26)35(31-18-12-27(13-19-31)23-39-34(37)25(3)4)32-20-14-29(15-21-32)28-8-6-5-7-9-28/h5-21H,1,3,22-23H2,2,4H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 517.63 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59832811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).