methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate

C25H17ClO8 — CID 51031369

IUPACmethyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate
SMILESCOC(=O)c1cccc(Cl)c1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C25H17ClO8/c1-31-25(30)16-8-5-9-17(26)24(16)34-22(29)13-32-15-10-18(27)23-19(28)12-20(33-21(23)11-15)14-6-3-2-4-7-14/h2-12,27H,13H2,1H3
InChIKeyPPWODZWACLENLJ-UHFFFAOYSA-N
MW480.86 g/mol
LogP4.59
Rot. Bonds6

About methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate

methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate (PubChem CID 51031369) has the molecular formula C25H17ClO8 and a molecular weight of 480.86 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate
PubChem CID51031369
Molecular FormulaC25H17ClO8
Molecular Weight480.86 g/mol
Exact Mass480.06
IUPAC Namemethyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate
SMILESCOC(=O)c1cccc(Cl)c1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C25H17ClO8/c1-31-25(30)16-8-5-9-17(26)24(16)34-22(29)13-32-15-10-18(27)23-19(28)12-20(33-21(23)11-15)14-6-3-2-4-7-14/h2-12,27H,13H2,1H3
InChIKeyPPWODZWACLENLJ-UHFFFAOYSA-N
XLogP4.59
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate
CID 51031517
4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 53486698
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
1-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid
CID 29147856
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
5-hydroxy-7-[2-(4-nitrophenyl)-2-oxoethoxy]-2-phenylchromen-4-one
CID 23960319
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate (CID 51031369) is methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate is COC(=O)c1cccc(Cl)c1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1.
What is the InChIKey of methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate?
The InChIKey is PPWODZWACLENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClO8/c1-31-25(30)16-8-5-9-17(26)24(16)34-22(29)13-32-15-10-18(27)23-19(28)12-20(33-21(23)11-15)14-6-3-2-4-7-14/h2-12,27H,13H2,1H3.
What are the key properties of methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate?
methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate has a molecular weight of 480.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate is sourced from PubChem (CID 51031369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).