(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C20H21NO5 — CID 41046982

IUPAC(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1OC
InChIInChI=1S/C20H21NO5/c1-4-25-16-10-9-14(11-17(16)24-3)21-19(23)20(2)12-13-7-5-6-8-15(13)18(22)26-20/h5-11H,4,12H2,1-3H3,(H,21,23)/t20-/m1/s1
InChIKeyNBOAUAGJLKVATK-HXUWFJFHSA-N
MW355.39 g/mol
LogP3.20
Rot. Bonds5

About (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 41046982) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID41046982
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1OC
InChIInChI=1S/C20H21NO5/c1-4-25-16-10-9-14(11-17(16)24-3)21-19(23)20(2)12-13-7-5-6-8-15(13)18(22)26-20/h5-11H,4,12H2,1-3H3,(H,21,23)/t20-/m1/s1
InChIKeyNBOAUAGJLKVATK-HXUWFJFHSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765735
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(1S)-2,2-dichloro-N-(4-ethoxy-3-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
CID 39911745
(3S)-N-(2-methoxydibenzofuran-3-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8573037
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 41046982) is (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCOc1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1OC.
What is the InChIKey of (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is NBOAUAGJLKVATK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-25-16-10-9-14(11-17(16)24-3)21-19(23)20(2)12-13-7-5-6-8-15(13)18(22)26-20/h5-11H,4,12H2,1-3H3,(H,21,23)/t20-/m1/s1.
What are the key properties of (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 41046982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).