2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate

C34H39NO5 — CID 58883094

IUPAC2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(CCCCCCOC)cc2)c2ccc(COC(=O)C=C)cc2)cc1
InChIInChI=1S/C34H39NO5/c1-4-33(36)39-25-23-28-13-19-31(20-14-28)35(32-21-15-29(16-22-32)26-40-34(37)5-2)30-17-11-27(12-18-30)10-8-6-7-9-24-38-3/h4-5,11-22H,1-2,6-10,23-26H2,3H3
InChIKeyFOKCPHNPCLTMRP-UHFFFAOYSA-N
MW541.69 g/mol
LogP7.41
Rot. Bonds17

About 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate

2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate (PubChem CID 58883094) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
PubChem CID58883094
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Name2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(CCCCCCOC)cc2)c2ccc(COC(=O)C=C)cc2)cc1
InChIInChI=1S/C34H39NO5/c1-4-33(36)39-25-23-28-13-19-31(20-14-28)35(32-21-15-29(16-22-32)26-40-34(37)5-2)30-17-11-27(12-18-30)10-8-6-7-9-24-38-3/h4-5,11-22H,1-2,6-10,23-26H2,3H3
InChIKeyFOKCPHNPCLTMRP-UHFFFAOYSA-N
XLogP7.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate with MolForge

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Related Compounds

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-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
[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
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
CID 170682277
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
4-methoxybutyl prop-2-enoate
CID 22321356
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate (CID 58883094) is 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(c2ccc(CCCCCCOC)cc2)c2ccc(COC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is FOKCPHNPCLTMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO5/c1-4-33(36)39-25-23-28-13-19-31(20-14-28)35(32-21-15-29(16-22-32)26-40-34(37)5-2)30-17-11-27(12-18-30)10-8-6-7-9-24-38-3/h4-5,11-22H,1-2,6-10,23-26H2,3H3.
What are the key properties of 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 541.69 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 58883094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).