methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate

C15H12O5 — CID 102364536

IUPACmethyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC(c1ccccc1)O2
InChIInChI=1S/C15H12O5/c1-18-14(17)10-7-11(16)13-12(8-10)19-15(20-13)9-5-3-2-4-6-9/h2-8,15-16H,1H3
InChIKeyPLDQJDMALUSFHV-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.65
Rot. Bonds2

About methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate

methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate (PubChem CID 102364536) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate
PubChem CID102364536
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Namemethyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC(c1ccccc1)O2
InChIInChI=1S/C15H12O5/c1-18-14(17)10-7-11(16)13-12(8-10)19-15(20-13)9-5-3-2-4-6-9/h2-8,15-16H,1H3
InChIKeyPLDQJDMALUSFHV-UHFFFAOYSA-N
XLogP2.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
CID 58302915
methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 175081115
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 2-ethoxy-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate
CID 146393601
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate (CID 102364536) is methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(O)c2c(c1)OC(c1ccccc1)O2.
What is the InChIKey of methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is PLDQJDMALUSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-18-14(17)10-7-11(16)13-12(8-10)19-15(20-13)9-5-3-2-4-6-9/h2-8,15-16H,1H3.
What are the key properties of methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate?
methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 102364536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).