[4-(2-formamido-2-methoxyethenyl)phenyl] acetate

C12H13NO4 — CID 173455409

IUPAC[4-(2-formamido-2-methoxyethenyl)phenyl] acetate
SMILESCOC(=Cc1ccc(OC(C)=O)cc1)NC=O
InChIInChI=1S/C12H13NO4/c1-9(15)17-11-5-3-10(4-6-11)7-12(16-2)13-8-14/h3-8H,1-2H3,(H,13,14)
InChIKeyISPYMNLNQCHGDE-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.30
Rot. Bonds5

About [4-(2-formamido-2-methoxyethenyl)phenyl] acetate

[4-(2-formamido-2-methoxyethenyl)phenyl] acetate (PubChem CID 173455409) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [4-(2-formamido-2-methoxyethenyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-formamido-2-methoxyethenyl)phenyl] acetate
PubChem CID173455409
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[4-(2-formamido-2-methoxyethenyl)phenyl] acetate
SMILESCOC(=Cc1ccc(OC(C)=O)cc1)NC=O
InChIInChI=1S/C12H13NO4/c1-9(15)17-11-5-3-10(4-6-11)7-12(16-2)13-8-14/h3-8H,1-2H3,(H,13,14)
InChIKeyISPYMNLNQCHGDE-UHFFFAOYSA-N
XLogP1.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
N-[3-formamido-1,4-bis(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide
CID 72970930
[4-[(2-formamido-2-oxoethyl)amino]phenyl] acetate
CID 22630298
(4-ethenylphenyl) acetate;oxirane
CID 158488844
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide
CID 173455479
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421

Frequently Asked Questions

What is the IUPAC name of [4-(2-formamido-2-methoxyethenyl)phenyl] acetate?
The IUPAC name of [4-(2-formamido-2-methoxyethenyl)phenyl] acetate (CID 173455409) is [4-(2-formamido-2-methoxyethenyl)phenyl] acetate.
What is the SMILES notation for [4-(2-formamido-2-methoxyethenyl)phenyl] acetate?
The canonical SMILES for [4-(2-formamido-2-methoxyethenyl)phenyl] acetate is COC(=Cc1ccc(OC(C)=O)cc1)NC=O.
What is the InChIKey of [4-(2-formamido-2-methoxyethenyl)phenyl] acetate?
The InChIKey is ISPYMNLNQCHGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(15)17-11-5-3-10(4-6-11)7-12(16-2)13-8-14/h3-8H,1-2H3,(H,13,14).
What are the key properties of [4-(2-formamido-2-methoxyethenyl)phenyl] acetate?
[4-(2-formamido-2-methoxyethenyl)phenyl] acetate has a molecular weight of 235.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-formamido-2-methoxyethenyl)phenyl] acetate is sourced from PubChem (CID 173455409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).