2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate

C31H33NO4 — CID 139538030

IUPAC2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(CCOC(=O)C(=C)C)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H33NO4/c1-6-30(33)35-19-17-25-8-13-27(14-9-25)32(29-12-7-23(4)24(5)21-29)28-15-10-26(11-16-28)18-20-36-31(34)22(2)3/h6-16,21H,1-2,17-20H2,3-5H3
InChIKeyXKXJUSCWGABOGL-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.71
Rot. Bonds11

About 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 139538030) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID139538030
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(CCOC(=O)C(=C)C)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H33NO4/c1-6-30(33)35-19-17-25-8-13-27(14-9-25)32(29-12-7-23(4)24(5)21-29)28-15-10-26(11-16-28)18-20-36-31(34)22(2)3/h6-16,21H,1-2,17-20H2,3-5H3
InChIKeyXKXJUSCWGABOGL-UHFFFAOYSA-N
XLogP6.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.71
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-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate
CID 58520082
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-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392120
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 89328506
3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
CID 157421875
[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
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
4-[4-[4-(4-but-2-enoyloxybutyl)-N-(3,4-dimethylphenyl)anilino]phenyl]butyl but-2-enoate
CID 123385636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate (CID 139538030) is 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate is C=CC(=O)OCCc1ccc(N(c2ccc(CCOC(=O)C(=C)C)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is XKXJUSCWGABOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-6-30(33)35-19-17-25-8-13-27(14-9-25)32(29-12-7-23(4)24(5)21-29)28-15-10-26(11-16-28)18-20-36-31(34)22(2)3/h6-16,21H,1-2,17-20H2,3-5H3.
What are the key properties of 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate?
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 483.61 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139538030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).