2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide

C20H21NO6 — CID 40816600

IUPAC2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
SMILESCc1c(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C20H21NO6/c1-11(5-6-14-4-3-7-26-14)21-18(24)10-15-12(2)19-16(23)8-13(22)9-17(19)27-20(15)25/h3-4,7-9,11,22-23H,5-6,10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyVXFONQUXTJKLNW-NSHDSACASA-N
MW371.39 g/mol
LogP2.79
Rot. Bonds6

About 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide

2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide (PubChem CID 40816600) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
PubChem CID40816600
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
SMILESCc1c(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C20H21NO6/c1-11(5-6-14-4-3-7-26-14)21-18(24)10-15-12(2)19-16(23)8-13(22)9-17(19)27-20(15)25/h3-4,7-9,11,22-23H,5-6,10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyVXFONQUXTJKLNW-NSHDSACASA-N
XLogP2.79
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-4-(furan-2-yl)butan-2-yl]acetamide
CID 40816601
N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6221952
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide
CID 6221957
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide
CID 6221816
N-(2-chlorophenyl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236971
N-(3-chloro-2-methylphenyl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6237529
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 6226446
N-[4-(furan-2-yl)butan-2-yl]-3,5-dihydroxybenzamide
CID 104938782
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
N-[4-(furan-2-yl)butan-2-yl]-2-(methylamino)acetamide
CID 61249906
N-[(2R)-4-(furan-2-yl)butan-2-yl]-3-methylbutanamide
CID 94153264

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
The IUPAC name of 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide (CID 40816600) is 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
The canonical SMILES for 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide is Cc1c(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
The InChIKey is VXFONQUXTJKLNW-NSHDSACASA-N. The full InChI is InChI=1S/C20H21NO6/c1-11(5-6-14-4-3-7-26-14)21-18(24)10-15-12(2)19-16(23)8-13(22)9-17(19)27-20(15)25/h3-4,7-9,11,22-23H,5-6,10H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide has a molecular weight of 371.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide is sourced from PubChem (CID 40816600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).