[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate

C12H12ClNO4 — CID 54197751

IUPAC[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate
SMILESCOC(=O)NC=Cc1ccc(OC(C)=O)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-8(15)18-11-4-3-9(7-10(11)13)5-6-14-12(16)17-2/h3-7H,1-2H3,(H,14,16)
InChIKeyPNAVOOKBNAVWMA-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.59
Rot. Bonds3

About [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate

[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate (PubChem CID 54197751) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate
PubChem CID54197751
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate
SMILESCOC(=O)NC=Cc1ccc(OC(C)=O)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-8(15)18-11-4-3-9(7-10(11)13)5-6-14-12(16)17-2/h3-7H,1-2H3,(H,14,16)
InChIKeyPNAVOOKBNAVWMA-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172
methyl N-[(Z)-2-[4-[(Z)-2-(methoxycarbonylamino)ethenyl]phenyl]ethenyl]carbamate
CID 51521239
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439
methyl N-[(E)-2-(4-hydroxyphenyl)ethenyl]carbamate
CID 21422485
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
methyl N-[(E)-2-pyridin-3-ylethenyl]carbamate
CID 22096594
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate
CID 3033549
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate?
The IUPAC name of [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate (CID 54197751) is [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate?
The canonical SMILES for [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate is COC(=O)NC=Cc1ccc(OC(C)=O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate?
The InChIKey is PNAVOOKBNAVWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-8(15)18-11-4-3-9(7-10(11)13)5-6-14-12(16)17-2/h3-7H,1-2H3,(H,14,16).
What are the key properties of [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate?
[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate has a molecular weight of 269.68 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate is sourced from PubChem (CID 54197751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).