2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate

C30H33NO4 — CID 58520082

IUPAC2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(C(=C)COOCC)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H33NO4/c1-6-30(32)33-19-18-25-9-14-27(15-10-25)31(29-13-8-22(3)23(4)20-29)28-16-11-26(12-17-28)24(5)21-35-34-7-2/h6,8-17,20H,1,5,7,18-19,21H2,2-4H3
InChIKeyDLLUIWOGYSMQIW-UHFFFAOYSA-N
MW471.60 g/mol
LogP7.03
Rot. Bonds12

About 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate

2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate (PubChem CID 58520082) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate
PubChem CID58520082
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(C(=C)COOCC)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H33NO4/c1-6-30(32)33-19-18-25-9-14-27(15-10-25)31(29-13-8-22(3)23(4)20-29)28-16-11-26(12-17-28)24(5)21-35-34-7-2/h6,8-17,20H,1,5,7,18-19,21H2,2-4H3
InChIKeyDLLUIWOGYSMQIW-UHFFFAOYSA-N
XLogP7.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
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-(3,4-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 prop-2-enoate
CID 68773183
2-[4-[bis(4-methylbenzoyl)amino]phenyl]ethyl prop-2-enoate
CID 22374556
4-[4-[4-(4-but-2-enoyloxybutyl)-N-(3,4-dimethylphenyl)anilino]phenyl]butyl but-2-enoate
CID 123385636
3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate
CID 90168252
3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate
CID 123450384
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethyl prop-2-enoate;2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate;3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]propyl prop-2-enoate;2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate;2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl prop-2-enoate;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propyl prop-2-enoate;[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl] prop-2-enoate;[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl] prop-2-enoate
CID 158760784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate (CID 58520082) is 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(c2ccc(C(=C)COOCC)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is DLLUIWOGYSMQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-6-30(32)33-19-18-25-9-14-27(15-10-25)31(29-13-8-22(3)23(4)20-29)28-16-11-26(12-17-28)24(5)21-35-34-7-2/h6,8-17,20H,1,5,7,18-19,21H2,2-4H3.
What are the key properties of 2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate?
2-[4-[N-(3,4-dimethylphenyl)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 471.60 g/mol, XLogP of 7.03, 12 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-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 58520082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).