butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate

C16H21NO4 — CID 76742238

IUPACbutyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(OC)cc1NC(C)=O
InChIInChI=1S/C16H21NO4/c1-4-5-10-21-16(19)9-7-13-6-8-14(20-3)11-15(13)17-12(2)18/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyWGVAGKDOCXEZJT-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.01
Rot. Bonds7

About butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate

butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate (PubChem CID 76742238) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
PubChem CID76742238
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebutyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(OC)cc1NC(C)=O
InChIInChI=1S/C16H21NO4/c1-4-5-10-21-16(19)9-7-13-6-8-14(20-3)11-15(13)17-12(2)18/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyWGVAGKDOCXEZJT-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
CID 67215978
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
CID 102320315
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
methyl (E)-3-(1-butyl-7-methoxynaphthalen-2-yl)prop-2-enoate
CID 14742785
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate (CID 76742238) is butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate is CCCCOC(=O)C=Cc1ccc(OC)cc1NC(C)=O.
What is the InChIKey of butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate?
The InChIKey is WGVAGKDOCXEZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-5-10-21-16(19)9-7-13-6-8-14(20-3)11-15(13)17-12(2)18/h6-9,11H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate?
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 76742238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).