ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C23H31NO6 — CID 71613276

IUPACethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(C)(C)C)cc(/C=C/C(=O)OCC)c1OC(=O)N(C)C
InChIInChI=1S/C23H31NO6/c1-8-28-19(25)12-10-16-14-18(23(3,4)5)15-17(11-13-20(26)29-9-2)21(16)30-22(27)24(6)7/h10-15H,8-9H2,1-7H3/b12-10+,13-11+
InChIKeyZZNRKHQLKULQDY-DCIPZJNNSA-N
MW417.50 g/mol
LogP4.20
Rot. Bonds7

About ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate

ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 71613276) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID71613276
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nameethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(C)(C)C)cc(/C=C/C(=O)OCC)c1OC(=O)N(C)C
InChIInChI=1S/C23H31NO6/c1-8-28-19(25)12-10-16-14-18(23(3,4)5)15-17(11-13-20(26)29-9-2)21(16)30-22(27)24(6)7/h10-15H,8-9H2,1-7H3/b12-10+,13-11+
InChIKeyZZNRKHQLKULQDY-DCIPZJNNSA-N
XLogP4.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
CID 82580029
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
CID 22557635
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 71613276) is ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C(C)(C)C)cc(/C=C/C(=O)OCC)c1OC(=O)N(C)C.
What is the InChIKey of ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is ZZNRKHQLKULQDY-DCIPZJNNSA-N. The full InChI is InChI=1S/C23H31NO6/c1-8-28-19(25)12-10-16-14-18(23(3,4)5)15-17(11-13-20(26)29-9-2)21(16)30-22(27)24(6)7/h10-15H,8-9H2,1-7H3/b12-10+,13-11+.
What are the key properties of ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 417.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 71613276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).