[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate

C16H21NO4 — CID 54555252

IUPAC[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cccc(NC(=O)C=C(C)OC)c1
InChIInChI=1S/C16H21NO4/c1-4-5-9-16(19)21-14-8-6-7-13(11-14)17-15(18)10-12(2)20-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyZMSKNTVJSNCDEQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.27
Rot. Bonds7

About [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate

[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate (PubChem CID 54555252) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate.

Molecular Properties

Compound Name[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate
PubChem CID54555252
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cccc(NC(=O)C=C(C)OC)c1
InChIInChI=1S/C16H21NO4/c1-4-5-9-16(19)21-14-8-6-7-13(11-14)17-15(18)10-12(2)20-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyZMSKNTVJSNCDEQ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(3-butylphenyl)-3-methoxybut-2-enamide
CID 54048877
(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
CID 21445123
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
N-(3-acetamidophenyl)-3-methoxybut-2-enamide
CID 54455732
(3-hydroxyphenyl) pentanoate
CID 68903948
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
3-pentanoyloxybenzoic acid
CID 54854776
N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 112998618
(3-ethylphenyl) nonanoate
CID 91711448
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate?
The IUPAC name of [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate (CID 54555252) is [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate.
What is the SMILES notation for [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate?
The canonical SMILES for [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate is CCCCC(=O)Oc1cccc(NC(=O)C=C(C)OC)c1.
What is the InChIKey of [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate?
The InChIKey is ZMSKNTVJSNCDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-5-9-16(19)21-14-8-6-7-13(11-14)17-15(18)10-12(2)20-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate?
[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate has a molecular weight of 291.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxybut-2-enoylamino)phenyl] pentanoate is sourced from PubChem (CID 54555252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).