2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C20H27NO4 — CID 135207774

IUPAC2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccc(/C=C/C(=O)OCC(C)C)c(N)c1
InChIInChI=1S/C20H27NO4/c1-14(2)12-24-19(22)9-6-16-5-7-17(18(21)11-16)8-10-20(23)25-13-15(3)4/h5-11,14-15H,12-13,21H2,1-4H3/b9-6+,10-8+
InChIKeyYLBOYLYJDSNJJW-OAMUUVBCSA-N
MW345.44 g/mol
LogP3.69
Rot. Bonds8

About 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate

2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 135207774) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID135207774
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccc(/C=C/C(=O)OCC(C)C)c(N)c1
InChIInChI=1S/C20H27NO4/c1-14(2)12-24-19(22)9-6-16-5-7-17(18(21)11-16)8-10-20(23)25-13-15(3)4/h5-11,14-15H,12-13,21H2,1-4H3/b9-6+,10-8+
InChIKeyYLBOYLYJDSNJJW-OAMUUVBCSA-N
XLogP3.69
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate
CID 134242649
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
CID 174896594
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
2-methylpropyl (E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoate
CID 23124921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 135207774) is 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate is CC(C)COC(=O)/C=C/c1ccc(/C=C/C(=O)OCC(C)C)c(N)c1.
What is the InChIKey of 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is YLBOYLYJDSNJJW-OAMUUVBCSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(2)12-24-19(22)9-6-16-5-7-17(18(21)11-16)8-10-20(23)25-13-15(3)4/h5-11,14-15H,12-13,21H2,1-4H3/b9-6+,10-8+.
What are the key properties of 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 345.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135207774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).