4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide

C19H20N2O7 — CID 164887624

IUPAC4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide
SMILESO=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C19H20N2O7/c22-12-3-4-13-11(9-18(25)28-15(13)10-12)8-17(24)20-6-1-2-16(23)21-14-5-7-27-19(14)26/h3-4,9-10,14,22H,1-2,5-8H2,(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeyFNJXFLVJVMUHOM-AWEZNQCLSA-N
MW388.38 g/mol
LogP0.37
Rot. Bonds7

About 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide

4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide (PubChem CID 164887624) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide.

Molecular Properties

Compound Name4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide
PubChem CID164887624
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide
SMILESO=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C19H20N2O7/c22-12-3-4-13-11(9-18(25)28-15(13)10-12)8-17(24)20-6-1-2-16(23)21-14-5-7-27-19(14)26/h3-4,9-10,14,22H,1-2,5-8H2,(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeyFNJXFLVJVMUHOM-AWEZNQCLSA-N
XLogP0.37
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide
CID 160944180
6-oxo-6-[(2-oxooxolan-3-yl)amino]hexanoic acid
CID 65418345
N-(2-oxooxolan-3-yl)pentanamide
CID 11513883
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
5-bromo-N-(2-oxooxolan-3-yl)pentanamide
CID 107907304
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide?
The IUPAC name of 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide (CID 164887624) is 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide.
What is the SMILES notation for 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide?
The canonical SMILES for 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide is O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide?
The InChIKey is FNJXFLVJVMUHOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O7/c22-12-3-4-13-11(9-18(25)28-15(13)10-12)8-17(24)20-6-1-2-16(23)21-14-5-7-27-19(14)26/h3-4,9-10,14,22H,1-2,5-8H2,(H,20,24)(H,21,23)/t14-/m0/s1.
What are the key properties of 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide?
4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide has a molecular weight of 388.38 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide is sourced from PubChem (CID 164887624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).