(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C18H16ClNO5 — CID 55634262

IUPAC(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESNC(=O)c1cccc(COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C18H16ClNO5/c19-14-7-12(8-15-17(14)24-5-4-23-15)9-16(21)25-10-11-2-1-3-13(6-11)18(20)22/h1-3,6-8H,4-5,9-10H2,(H2,20,22)
InChIKeyATKAZIVNLAJSNU-UHFFFAOYSA-N
MW361.78 g/mol
LogP2.50
Rot. Bonds5

About (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 55634262) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
PubChem CID55634262
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESNC(=O)c1cccc(COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C18H16ClNO5/c19-14-7-12(8-15-17(14)24-5-4-23-15)9-16(21)25-10-11-2-1-3-13(6-11)18(20)22/h1-3,6-8H,4-5,9-10H2,(H2,20,22)
InChIKeyATKAZIVNLAJSNU-UHFFFAOYSA-N
XLogP2.50
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 18276287
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
CID 87018043
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
CID 55806926
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603256
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55471727
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 55634262) is (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is NC(=O)c1cccc(COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The InChIKey is ATKAZIVNLAJSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c19-14-7-12(8-15-17(14)24-5-4-23-15)9-16(21)25-10-11-2-1-3-13(6-11)18(20)22/h1-3,6-8H,4-5,9-10H2,(H2,20,22).
What are the key properties of (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 361.78 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 55634262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).