ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate

C17H18N2O8 — CID 57360821

IUPACethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C17H18N2O8/c1-3-26-17(25)13(7-20)18-19-15(23)12-4-9(22)5-14-11(12)6-10(8(2)21)16(24)27-14/h4-6,13,18,20,22H,3,7H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyRKJONCQYPDADRL-ZDUSSCGKSA-N
MW378.34 g/mol
LogP-0.14
Rot. Bonds7

About ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate

ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate (PubChem CID 57360821) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate
PubChem CID57360821
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Nameethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C17H18N2O8/c1-3-26-17(25)13(7-20)18-19-15(23)12-4-9(22)5-14-11(12)6-10(8(2)21)16(24)27-14/h4-6,13,18,20,22H,3,7H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyRKJONCQYPDADRL-ZDUSSCGKSA-N
XLogP-0.14
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzoylhydrazinocarbonyl)-5-methyl-7-methoxycoumarin
CID 86606227
3-hydroxy-N'-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]benzohydrazide
CID 8124232
N-(3-Acetyl-7-hydroxycoumarin-5-amido)-serine ethyl ester
CID 45357202
ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate
CID 57360820
ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate
CID 57360822
Ethyl 2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]acetate
CID 57361032

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate (CID 57360821) is ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate is CCOC(=O)[C@H](CO)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12.
What is the InChIKey of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate?
The InChIKey is RKJONCQYPDADRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O8/c1-3-26-17(25)13(7-20)18-19-15(23)12-4-9(22)5-14-11(12)6-10(8(2)21)16(24)27-14/h4-6,13,18,20,22H,3,7H2,1-2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate?
ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate has a molecular weight of 378.34 g/mol, XLogP of -0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate is sourced from PubChem (CID 57360821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).