2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate

C36H39NO8 — CID 58571427

IUPAC2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate
SMILESC=C(COC(=O)CCc1ccc(N(c2ccc(C(=O)OCC(=C)C(=O)OCC)cc2)c2ccc(C)c(C)c2)cc1)C(=O)OCC
InChIInChI=1S/C36H39NO8/c1-7-42-34(39)26(5)22-44-33(38)20-12-28-10-16-30(17-11-28)37(32-15-9-24(3)25(4)21-32)31-18-13-29(14-19-31)36(41)45-23-27(6)35(40)43-8-2/h9-11,13-19,21H,5-8,12,20,22-23H2,1-4H3
InChIKeyKIFKMEUQWREOSW-UHFFFAOYSA-N
MW613.71 g/mol
LogP6.64
Rot. Bonds15

About 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate

2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate (PubChem CID 58571427) has the molecular formula C36H39NO8 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate.

Molecular Properties

Compound Name2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate
PubChem CID58571427
Molecular FormulaC36H39NO8
Molecular Weight613.71 g/mol
Exact Mass613.27
IUPAC Name2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate
SMILESC=C(COC(=O)CCc1ccc(N(c2ccc(C(=O)OCC(=C)C(=O)OCC)cc2)c2ccc(C)c(C)c2)cc1)C(=O)OCC
InChIInChI=1S/C36H39NO8/c1-7-42-34(39)26(5)22-44-33(38)20-12-28-10-16-30(17-11-28)37(32-15-9-24(3)25(4)21-32)31-18-13-29(14-19-31)36(41)45-23-27(6)35(40)43-8-2/h9-11,13-19,21H,5-8,12,20,22-23H2,1-4H3
InChIKeyKIFKMEUQWREOSW-UHFFFAOYSA-N
XLogP6.64
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate
CID 89419347
ethenyl 3-[4-[4-(3-ethenoxy-3-oxopropyl)-N-[4-(3-ethenoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate;(4-ethenylphenyl)methyl 3-[4-(N-[4-[4-[4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]-N-[4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]phenyl]anilino]phenyl]phenyl]anilino)phenyl]propanoate;ethyl 2-[3-[4-(N-[4-[4-[4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]-N-[4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]-3-methylphenyl]-3-methylanilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)-2-methylphenyl]propanoyloxymethyl]prop-2-enoate
CID 162060132
[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-(3-ethylperoxyprop-1-en-2-yl)anilino]phenyl]ethyl prop-2-enoate
CID 58520082
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
CID 8003560
4-ethenyl-N-(4-ethenylphenyl)-N-(4-phenylphenyl)aniline;(4-ethenylphenyl)methyl 3-[4-(N-[4-[4-(N-[4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate;ethyl 2-[[2-[4-(N-[4-[(E)-2-[4-(N-[4-[2-(2-ethoxycarbonylprop-2-enoxy)-2-oxoethyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]acetyl]oxymethyl]prop-2-enoate;N-(4-phenylphenyl)-4-(prop-2-enoxymethyl)-N-[4-(prop-2-enoxymethyl)phenyl]aniline
CID 162113923
ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate
CID 122524951
ethyl 3-[4-(N-(4-formylphenyl)anilino)phenyl]propanoate
CID 91744199
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
The IUPAC name of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate (CID 58571427) is 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate.
What is the SMILES notation for 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
The canonical SMILES for 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate is C=C(COC(=O)CCc1ccc(N(c2ccc(C(=O)OCC(=C)C(=O)OCC)cc2)c2ccc(C)c(C)c2)cc1)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
The InChIKey is KIFKMEUQWREOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO8/c1-7-42-34(39)26(5)22-44-33(38)20-12-28-10-16-30(17-11-28)37(32-15-9-24(3)25(4)21-32)31-18-13-29(14-19-31)36(41)45-23-27(6)35(40)43-8-2/h9-11,13-19,21H,5-8,12,20,22-23H2,1-4H3.
What are the key properties of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate has a molecular weight of 613.71 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate is sourced from PubChem (CID 58571427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).