2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide

C18H18ClNO3 — CID 90635233

IUPAC2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H18ClNO3/c19-15-5-7-16(8-6-15)23-12-18(21)20-10-17-9-13-3-1-2-4-14(13)11-22-17/h1-8,17H,9-12H2,(H,20,21)
InChIKeySMKRBIOPDGMOGX-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.98
Rot. Bonds5

About 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide

2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide (PubChem CID 90635233) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide
PubChem CID90635233
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H18ClNO3/c19-15-5-7-16(8-6-15)23-12-18(21)20-10-17-9-13-3-1-2-4-14(13)11-22-17/h1-8,17H,9-12H2,(H,20,21)
InChIKeySMKRBIOPDGMOGX-UHFFFAOYSA-N
XLogP2.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 90635244
N-[[(2R)-oxiran-2-yl]methyl]-2-phenoxyacetamide
CID 97180854
4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
CID 90635191
N-[[3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-2-phenoxyacetamide
CID 162797907
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide
CID 90635114
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-[3-(4-ethoxyphenyl)-2-oxoimidazolidin-1-yl]acetamide
CID 90635403
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
2-phenoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 92761558
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide (CID 90635233) is 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide is O=C(COc1ccc(Cl)cc1)NCC1Cc2ccccc2CO1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide?
The InChIKey is SMKRBIOPDGMOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-15-5-7-16(8-6-15)23-12-18(21)20-10-17-9-13-3-1-2-4-14(13)11-22-17/h1-8,17H,9-12H2,(H,20,21).
What are the key properties of 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide?
2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide has a molecular weight of 331.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide is sourced from PubChem (CID 90635233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).