[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate

C32H35NO4 — CID 89328506

IUPAC[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C(=C)C)cc2)c2ccc(C)c(CCCC)c2)cc1
InChIInChI=1S/C32H35NO4/c1-6-8-9-27-20-30(15-10-24(27)5)33(28-16-11-25(12-17-28)21-36-31(34)7-2)29-18-13-26(14-19-29)22-37-32(35)23(3)4/h7,10-20H,2-3,6,8-9,21-22H2,1,4-5H3
InChIKeyHTHXNQSCBXCKCZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.66
Rot. Bonds12

About [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate

[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 89328506) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
PubChem CID89328506
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C(=C)C)cc2)c2ccc(C)c(CCCC)c2)cc1
InChIInChI=1S/C32H35NO4/c1-6-8-9-27-20-30(15-10-24(27)5)33(28-16-11-25(12-17-28)21-36-31(34)7-2)29-18-13-26(14-19-29)22-37-32(35)23(3)4/h7,10-20H,2-3,6,8-9,21-22H2,1,4-5H3
InChIKeyHTHXNQSCBXCKCZ-UHFFFAOYSA-N
XLogP7.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.66
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

[4-[N-(3,4-dimethylphenyl)-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392120
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
2-[[4-[N-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]phenyl]-4-[4-[N-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]phenyl]-4-(2-prop-2-enoyloxyethoxymethyl)anilino]phenyl]anilino]phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 59392153
[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
CID 58937618
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832690
[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
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420

Frequently Asked Questions

What is the IUPAC name of [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate (CID 89328506) is [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C(=C)C)cc2)c2ccc(C)c(CCCC)c2)cc1.
What is the InChIKey of [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is HTHXNQSCBXCKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-6-8-9-27-20-30(15-10-24(27)5)33(28-16-11-25(12-17-28)21-36-31(34)7-2)29-18-13-26(14-19-29)22-37-32(35)23(3)4/h7,10-20H,2-3,6,8-9,21-22H2,1,4-5H3.
What are the key properties of [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate?
[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 497.64 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89328506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).