(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide

C22H23NO5 — CID 40634128

IUPAC(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
SMILESCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H](O)c3ccccc3)ccc12
InChIInChI=1S/C22H23NO5/c1-13-11-20(25)28-21-14(2)19(10-9-17(13)21)27-15(3)22(26)23-12-18(24)16-7-5-4-6-8-16/h4-11,15,18,24H,12H2,1-3H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyNWLLMIPUEIJPHA-YJBOKZPZSA-N
MW381.43 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide

(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide (PubChem CID 40634128) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
PubChem CID40634128
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
SMILESCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H](O)c3ccccc3)ccc12
InChIInChI=1S/C22H23NO5/c1-13-11-20(25)28-21-14(2)19(10-9-17(13)21)27-15(3)22(26)23-12-18(24)16-7-5-4-6-8-16/h4-11,15,18,24H,12H2,1-3H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyNWLLMIPUEIJPHA-YJBOKZPZSA-N
XLogP3.03
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4906580
3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
CID 7599873
(2R)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7596637
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4905099
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
N-(2-hydroxy-2-phenylethyl)-2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanamide
CID 4911162
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
(2R)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7632625
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7070038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide?
The IUPAC name of (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide (CID 40634128) is (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide is Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H](O)c3ccccc3)ccc12.
What is the InChIKey of (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide?
The InChIKey is NWLLMIPUEIJPHA-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-11-20(25)28-21-14(2)19(10-9-17(13)21)27-15(3)22(26)23-12-18(24)16-7-5-4-6-8-16/h4-11,15,18,24H,12H2,1-3H3,(H,23,26)/t15-,18-/m0/s1.
What are the key properties of (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide?
(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide has a molecular weight of 381.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide is sourced from PubChem (CID 40634128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).