[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate

C18H16ClNO6 — CID 142875458

IUPAC[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC(=O)CCl)c1
InChIInChI=1S/C18H16ClNO6/c1-23-12-3-4-13(15(7-12)26-17(21)8-19)18(22)20-9-11-2-5-14-16(6-11)25-10-24-14/h2-7H,8-10H2,1H3,(H,20,22)
InChIKeyKCKXTSDTSGDAHI-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.50
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate

[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate (PubChem CID 142875458) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate
PubChem CID142875458
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC(=O)CCl)c1
InChIInChI=1S/C18H16ClNO6/c1-23-12-3-4-13(15(7-12)26-17(21)8-19)18(22)20-9-11-2-5-14-16(6-11)25-10-24-14/h2-7H,8-10H2,1H3,(H,20,22)
InChIKeyKCKXTSDTSGDAHI-UHFFFAOYSA-N
XLogP2.50
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
CID 22360845
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzamide
CID 19701944
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955046
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate (CID 142875458) is [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate is COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC(=O)CCl)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate?
The InChIKey is KCKXTSDTSGDAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-23-12-3-4-13(15(7-12)26-17(21)8-19)18(22)20-9-11-2-5-14-16(6-11)25-10-24-14/h2-7H,8-10H2,1H3,(H,20,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate?
[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate has a molecular weight of 377.78 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate is sourced from PubChem (CID 142875458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).