2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate

C49H48N2O4 — CID 143326279

IUPAC2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(/C(C)=C/C=C(\C=C)c2ccc(N(c3ccc(CCOC(=O)C=C)cc3)c3cccc(C)c3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C49H48N2O4/c1-7-41(21-16-38(6)50(46-14-10-12-36(4)34-46)43-24-17-39(18-25-43)30-32-54-48(52)8-2)42-22-28-45(29-23-42)51(47-15-11-13-37(5)35-47)44-26-19-40(20-27-44)31-33-55-49(53)9-3/h7-29,34-35H,1-3,30-33H2,4-6H3/b38-16+,41-21+
InChIKeyMICZTLQZVXSIIA-MELJQLOYSA-N
MW728.93 g/mol
LogP11.63
Rot. Bonds17

About 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate

2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate (PubChem CID 143326279) has the molecular formula C49H48N2O4 and a molecular weight of 728.93 g/mol. Its IUPAC name is 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate
PubChem CID143326279
Molecular FormulaC49H48N2O4
Molecular Weight728.93 g/mol
Exact Mass728.36
IUPAC Name2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(/C(C)=C/C=C(\C=C)c2ccc(N(c3ccc(CCOC(=O)C=C)cc3)c3cccc(C)c3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C49H48N2O4/c1-7-41(21-16-38(6)50(46-14-10-12-36(4)34-46)43-24-17-39(18-25-43)30-32-54-48(52)8-2)42-22-28-45(29-23-42)51(47-15-11-13-37(5)35-47)44-26-19-40(20-27-44)31-33-55-49(53)9-3/h7-29,34-35H,1-3,30-33H2,4-6H3/b38-16+,41-21+
InChIKeyMICZTLQZVXSIIA-MELJQLOYSA-N
XLogP11.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
2-[4-[bis(4-methylbenzoyl)amino]phenyl]ethyl prop-2-enoate
CID 22374556
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)-4-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate
CID 58520082
2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
CID 89252382
2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
ethane;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane
CID 145290843
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate (CID 143326279) is 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(/C(C)=C/C=C(\C=C)c2ccc(N(c3ccc(CCOC(=O)C=C)cc3)c3cccc(C)c3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is MICZTLQZVXSIIA-MELJQLOYSA-N. The full InChI is InChI=1S/C49H48N2O4/c1-7-41(21-16-38(6)50(46-14-10-12-36(4)34-46)43-24-17-39(18-25-43)30-32-54-48(52)8-2)42-22-28-45(29-23-42)51(47-15-11-13-37(5)35-47)44-26-19-40(20-27-44)31-33-55-49(53)9-3/h7-29,34-35H,1-3,30-33H2,4-6H3/b38-16+,41-21+.
What are the key properties of 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate?
2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 728.93 g/mol, XLogP of 11.63, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(3-methylphenyl)-4-[(3E,5E)-6-[N-(3-methylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]hepta-1,3,5-trien-3-yl]anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 143326279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).