N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

C21H21NO5 — CID 108805242

IUPACN-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCOc1ccc(C(=O)CNC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)cc1
InChIInChI=1S/C21H21NO5/c1-21(2)11-17(23)16-10-14(6-9-19(16)27-21)20(25)22-12-18(24)13-4-7-15(26-3)8-5-13/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyRAHVUDPJBXCNAM-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.05
Rot. Bonds5

About N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (PubChem CID 108805242) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
PubChem CID108805242
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC NameN-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCOc1ccc(C(=O)CNC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)cc1
InChIInChI=1S/C21H21NO5/c1-21(2)11-17(23)16-10-14(6-9-19(16)27-21)20(25)22-12-18(24)13-4-7-15(26-3)8-5-13/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyRAHVUDPJBXCNAM-UHFFFAOYSA-N
XLogP3.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
N-(4-ethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793188
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
CID 163005695
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793314
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108805234
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
CID 108793252
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805106

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (CID 108805242) is N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is COc1ccc(C(=O)CNC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The InChIKey is RAHVUDPJBXCNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2)11-17(23)16-10-14(6-9-19(16)27-21)20(25)22-12-18(24)13-4-7-15(26-3)8-5-13/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide has a molecular weight of 367.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is sourced from PubChem (CID 108805242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).