N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

C20H16ClNO6 — CID 6229328

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C20H16ClNO6/c1-10-12-5-14(21)15(23)7-17(12)28-20(25)13(10)6-19(24)22-8-11-2-3-16-18(4-11)27-9-26-16/h2-5,7,23H,6,8-9H2,1H3,(H,22,24)
InChIKeyCKQUERKZTZUUTQ-UHFFFAOYSA-N
MW401.80 g/mol
LogP3.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide (PubChem CID 6229328) has the molecular formula C20H16ClNO6 and a molecular weight of 401.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
PubChem CID6229328
Molecular FormulaC20H16ClNO6
Molecular Weight401.80 g/mol
Exact Mass401.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C20H16ClNO6/c1-10-12-5-14(21)15(23)7-17(12)28-20(25)13(10)6-19(24)22-8-11-2-3-16-18(4-11)27-9-26-16/h2-5,7,23H,6,8-9H2,1H3,(H,22,24)
InChIKeyCKQUERKZTZUUTQ-UHFFFAOYSA-N
XLogP3.05
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1304991
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 975628
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135971656
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide (CID 6229328) is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide is Cc1c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The InChIKey is CKQUERKZTZUUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO6/c1-10-12-5-14(21)15(23)7-17(12)28-20(25)13(10)6-19(24)22-8-11-2-3-16-18(4-11)27-9-26-16/h2-5,7,23H,6,8-9H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide has a molecular weight of 401.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 6229328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).