3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide

C22H23NO5 — CID 6225415

IUPAC3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
SMILESCc1c(CCC(=O)Nc2ccc(CCO)cc2)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C22H23NO5/c1-13-17-7-9-19(25)14(2)21(17)28-22(27)18(13)8-10-20(26)23-16-5-3-15(4-6-16)11-12-24/h3-7,9,24-25H,8,10-12H2,1-2H3,(H,23,26)
InChIKeyXWIFZQYEOMOTMT-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.22
Rot. Bonds6

About 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide

3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide (PubChem CID 6225415) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
PubChem CID6225415
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
SMILESCc1c(CCC(=O)Nc2ccc(CCO)cc2)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C22H23NO5/c1-13-17-7-9-19(25)14(2)21(17)28-22(27)18(13)8-10-20(26)23-16-5-3-15(4-6-16)11-12-24/h3-7,9,24-25H,8,10-12H2,1-2H3,(H,23,26)
InChIKeyXWIFZQYEOMOTMT-UHFFFAOYSA-N
XLogP3.22
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 6295260
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 40825668
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 61221265
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 6217000
3-(2-hydroxyethyl)-4-methylbenzo[h]chromen-2-one
CID 614063
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide?
The IUPAC name of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide (CID 6225415) is 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide.
What is the SMILES notation for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide?
The canonical SMILES for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide is Cc1c(CCC(=O)Nc2ccc(CCO)cc2)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide?
The InChIKey is XWIFZQYEOMOTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-17-7-9-19(25)14(2)21(17)28-22(27)18(13)8-10-20(26)23-16-5-3-15(4-6-16)11-12-24/h3-7,9,24-25H,8,10-12H2,1-2H3,(H,23,26).
What are the key properties of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide?
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide has a molecular weight of 381.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide is sourced from PubChem (CID 6225415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).