butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate

C13H17NO2 — CID 71733901

IUPACbutyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate
SMILES[2H]c1c([2H])c([2H])c(N/C=C\C(=O)OCCCC)c([2H])c1[2H]
InChIInChI=1S/C13H17NO2/c1-2-3-11-16-13(15)9-10-14-12-7-5-4-6-8-12/h4-10,14H,2-3,11H2,1H3/b10-9-/i4D,5D,6D,7D,8D
InChIKeyJJSXKPUEPJPUSB-UGIHQWDESA-N
MW224.31 g/mol
LogP2.96
Rot. Bonds6

About butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate

butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate (PubChem CID 71733901) has the molecular formula C13H17NO2 and a molecular weight of 224.31 g/mol. Its IUPAC name is butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate
PubChem CID71733901
Molecular FormulaC13H17NO2
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Namebutyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate
SMILES[2H]c1c([2H])c([2H])c(N/C=C\C(=O)OCCCC)c([2H])c1[2H]
InChIInChI=1S/C13H17NO2/c1-2-3-11-16-13(15)9-10-14-12-7-5-4-6-8-12/h4-10,14H,2-3,11H2,1H3/b10-9-/i4D,5D,6D,7D,8D
InChIKeyJJSXKPUEPJPUSB-UGIHQWDESA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate with MolForge

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Related Compounds

butyl 3-(4-bromoanilino)prop-2-enoate
CID 68880644
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
CID 139903648
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052
dihexyl (Z)-but-2-enedioate
CID 5271573

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate?
The IUPAC name of butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate (CID 71733901) is butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate.
What is the SMILES notation for butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate?
The canonical SMILES for butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate is [2H]c1c([2H])c([2H])c(N/C=C\C(=O)OCCCC)c([2H])c1[2H].
What is the InChIKey of butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate?
The InChIKey is JJSXKPUEPJPUSB-UGIHQWDESA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-11-16-13(15)9-10-14-12-7-5-4-6-8-12/h4-10,14H,2-3,11H2,1H3/b10-9-/i4D,5D,6D,7D,8D.
What are the key properties of butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate?
butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate has a molecular weight of 224.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate is sourced from PubChem (CID 71733901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).