butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate

C15H18ClNO3 — CID 102320315

IUPACbutyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(Cl)ccc1NC(C)=O
InChIInChI=1S/C15H18ClNO3/c1-3-4-9-20-15(19)8-5-12-10-13(16)6-7-14(12)17-11(2)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyMKEPIINCRYQHAB-VMPITWQZSA-N
MW295.77 g/mol
LogP3.65
Rot. Bonds6

About butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate

butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate (PubChem CID 102320315) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
PubChem CID102320315
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namebutyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(Cl)ccc1NC(C)=O
InChIInChI=1S/C15H18ClNO3/c1-3-4-9-20-15(19)8-5-12-10-13(16)6-7-14(12)17-11(2)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyMKEPIINCRYQHAB-VMPITWQZSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.65
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'}

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Related Compounds

butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 26749574

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate (CID 102320315) is butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1cc(Cl)ccc1NC(C)=O.
What is the InChIKey of butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
The InChIKey is MKEPIINCRYQHAB-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-3-4-9-20-15(19)8-5-12-10-13(16)6-7-14(12)17-11(2)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate has a molecular weight of 295.77 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 102320315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).