methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate

C14H11BrO6 — CID 134867768

IUPACmethyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
SMILESCOC(=O)Cc1c(Br)c(=O)oc2cc(OC(C)=O)ccc12
InChIInChI=1S/C14H11BrO6/c1-7(16)20-8-3-4-9-10(6-12(17)19-2)13(15)14(18)21-11(9)5-8/h3-5H,6H2,1-2H3
InChIKeyZCTOUNXHDNUDCO-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.20
Rot. Bonds3

About methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate

methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate (PubChem CID 134867768) has the molecular formula C14H11BrO6 and a molecular weight of 355.14 g/mol. Its IUPAC name is methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
PubChem CID134867768
Molecular FormulaC14H11BrO6
Molecular Weight355.14 g/mol
Exact Mass353.97
IUPAC Namemethyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
SMILESCOC(=O)Cc1c(Br)c(=O)oc2cc(OC(C)=O)ccc12
InChIInChI=1S/C14H11BrO6/c1-7(16)20-8-3-4-9-10(6-12(17)19-2)13(15)14(18)21-11(9)5-8/h3-5H,6H2,1-2H3
InChIKeyZCTOUNXHDNUDCO-UHFFFAOYSA-N
XLogP2.20
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
CID 46845317
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate
CID 144582492
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
methyl 2-(2-bromo-6-fluoro-1-benzofuran-3-yl)acetate
CID 97036596
2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
CID 7061909
[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate
CID 162460189
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate?
The IUPAC name of methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate (CID 134867768) is methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate.
What is the SMILES notation for methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate?
The canonical SMILES for methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate is COC(=O)Cc1c(Br)c(=O)oc2cc(OC(C)=O)ccc12.
What is the InChIKey of methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate?
The InChIKey is ZCTOUNXHDNUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO6/c1-7(16)20-8-3-4-9-10(6-12(17)19-2)13(15)14(18)21-11(9)5-8/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate?
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate has a molecular weight of 355.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate is sourced from PubChem (CID 134867768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).