methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate

C12H10O5 — CID 5395514

IUPACmethyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
SMILESCOC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H10O5/c1-16-11(14)4-7-5-12(15)17-10-6-8(13)2-3-9(7)10/h2-3,5-6,13H,4H2,1H3
InChIKeyYRNMDWOVAZLMDY-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.21
Rot. Bonds2

About methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate

methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate (PubChem CID 5395514) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
PubChem CID5395514
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Namemethyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
SMILESCOC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H10O5/c1-16-11(14)4-7-5-12(15)17-10-6-8(13)2-3-9(7)10/h2-3,5-6,13H,4H2,1H3
InChIKeyYRNMDWOVAZLMDY-UHFFFAOYSA-N
XLogP1.21
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
CID 88591831
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate?
The IUPAC name of methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate (CID 5395514) is methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate.
What is the SMILES notation for methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate?
The canonical SMILES for methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate is COC(=O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate?
The InChIKey is YRNMDWOVAZLMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-16-11(14)4-7-5-12(15)17-10-6-8(13)2-3-9(7)10/h2-3,5-6,13H,4H2,1H3.
What are the key properties of methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate?
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate has a molecular weight of 234.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate is sourced from PubChem (CID 5395514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).