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

C22H23NO5 — CID 40825668

IUPAC3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
SMILESCc1c(CCC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C22H23NO5/c1-13-16-8-10-18(24)14(2)21(16)28-22(27)17(13)9-11-20(26)23-12-19(25)15-6-4-3-5-7-15/h3-8,10,19,24-25H,9,11-12H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyHIBBMGNMHQITIE-LJQANCHMSA-N
MW381.43 g/mol
LogP2.90
Rot. Bonds6

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

3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide (PubChem CID 40825668) 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-[(2S)-2-hydroxy-2-phenylethyl]propanamide.

Molecular Properties

Compound Name3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
PubChem CID40825668
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
SMILESCc1c(CCC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C22H23NO5/c1-13-16-8-10-18(24)14(2)21(16)28-22(27)17(13)9-11-20(26)23-12-19(25)15-6-4-3-5-7-15/h3-8,10,19,24-25H,9,11-12H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyHIBBMGNMHQITIE-LJQANCHMSA-N
XLogP2.90
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 ≤ 52.90
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

(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(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)propanoate
CID 6295260
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377
N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 6225415
(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 6217102

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
The IUPAC name of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide (CID 40825668) is 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide.
What is the SMILES notation for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
The canonical SMILES for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide is Cc1c(CCC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
The InChIKey is HIBBMGNMHQITIE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-16-8-10-18(24)14(2)21(16)28-22(27)17(13)9-11-20(26)23-12-19(25)15-6-4-3-5-7-15/h3-8,10,19,24-25H,9,11-12H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide?
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide has a molecular weight of 381.43 g/mol, XLogP of 2.90, 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-[(2S)-2-hydroxy-2-phenylethyl]propanamide is sourced from PubChem (CID 40825668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).