(2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide

C21H21NO4 — CID 40653349

IUPAC(2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2cc3c(C)cc(=O)oc3cc2C)cc1
InChIInChI=1S/C21H21NO4/c1-12-5-7-16(8-6-12)22-21(24)15(4)25-18-11-17-13(2)10-20(23)26-19(17)9-14(18)3/h5-11,15H,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyTXWIMNKFEIRVKY-HNNXBMFYSA-N
MW351.40 g/mol
LogP4.12
Rot. Bonds4

About (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide

(2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide (PubChem CID 40653349) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide
PubChem CID40653349
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2cc3c(C)cc(=O)oc3cc2C)cc1
InChIInChI=1S/C21H21NO4/c1-12-5-7-16(8-6-12)22-21(24)15(4)25-18-11-17-13(2)10-20(23)26-19(17)9-14(18)3/h5-11,15H,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyTXWIMNKFEIRVKY-HNNXBMFYSA-N
XLogP4.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-bromophenyl)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxypropanamide
CID 40653271
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
4-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzamide
CID 7967896
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1178021
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191790
N-(4-acetamidophenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 4944630
2-(2,5-dimethylphenoxy)-N-[4-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenoxy]phenyl]propanamide
CID 4945102
(2R)-2-(2,4-dimethylphenoxy)-N-(4-iodophenyl)propanamide
CID 1019958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide (CID 40653349) is (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)Oc2cc3c(C)cc(=O)oc3cc2C)cc1.
What is the InChIKey of (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide?
The InChIKey is TXWIMNKFEIRVKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12-5-7-16(8-6-12)22-21(24)15(4)25-18-11-17-13(2)10-20(23)26-19(17)9-14(18)3/h5-11,15H,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide?
(2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide has a molecular weight of 351.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxy-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 40653349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).