dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate

C18H16O6 — CID 68979192

IUPACdimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(C=Cc2ccc(O)c(O)c2)cc1C(=O)OC
InChIInChI=1S/C18H16O6/c1-23-17(21)13-7-5-11(9-14(13)18(22)24-2)3-4-12-6-8-15(19)16(20)10-12/h3-10,19-20H,1-2H3
InChIKeySSUOVZDDGJHOPI-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.84
Rot. Bonds4

About dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate

dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate (PubChem CID 68979192) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
PubChem CID68979192
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namedimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(C=Cc2ccc(O)c(O)c2)cc1C(=O)OC
InChIInChI=1S/C18H16O6/c1-23-17(21)13-7-5-11(9-14(13)18(22)24-2)3-4-12-6-8-15(19)16(20)10-12/h3-10,19-20H,1-2H3
InChIKeySSUOVZDDGJHOPI-UHFFFAOYSA-N
XLogP2.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
CID 141364395
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate
CID 158303991
methyl 2-hydroxy-4-[2-(2-methoxy-4-propylphenyl)ethenyl]benzoate
CID 67364154

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate (CID 68979192) is dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(C=Cc2ccc(O)c(O)c2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate?
The InChIKey is SSUOVZDDGJHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-23-17(21)13-7-5-11(9-14(13)18(22)24-2)3-4-12-6-8-15(19)16(20)10-12/h3-10,19-20H,1-2H3.
What are the key properties of dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate?
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 68979192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).