N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide

C20H20ClNO4 — CID 110344599

IUPACN-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20ClNO4/c1-13-11-15(21)6-7-16(13)22-20(24)4-2-3-17(23)14-5-8-18-19(12-14)26-10-9-25-18/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,24)
InChIKeyOQAQQDZOQUPESI-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.41
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide

N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide (PubChem CID 110344599) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
PubChem CID110344599
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC NameN-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20ClNO4/c1-13-11-15(21)6-7-16(13)22-20(24)4-2-3-17(23)14-5-8-18-19(12-14)26-10-9-25-18/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,24)
InChIKeyOQAQQDZOQUPESI-UHFFFAOYSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-5-oxopentanamide
CID 110344578
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate
CID 110344635
N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 134059437
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108982761
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143686
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide (CID 110344599) is N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide is Cc1cc(Cl)ccc1NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
The InChIKey is OQAQQDZOQUPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-13-11-15(21)6-7-16(13)22-20(24)4-2-3-17(23)14-5-8-18-19(12-14)26-10-9-25-18/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,24).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide has a molecular weight of 373.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide is sourced from PubChem (CID 110344599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).