dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid

C34H32O12 — CID 67336513

IUPACdimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
SMILESCOC(=O)c1cccc(OCc2ccc(CO)cc2)c1C(=O)OC.O=C(O)c1cccc(OCc2ccc(CO)cc2)c1C(=O)O
InChIInChI=1S/C18H18O6.C16H14O6/c1-22-17(20)14-4-3-5-15(16(14)18(21)23-2)24-11-13-8-6-12(10-19)7-9-13;17-8-10-4-6-11(7-5-10)9-22-13-3-1-2-12(15(18)19)14(13)16(20)21/h3-9,19H,10-11H2,1-2H3;1-7,17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyIBRXJEGCACQTGR-UHFFFAOYSA-N
MW632.62 g/mol
LogP4.49
Rot. Bonds12

About dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid

dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid (PubChem CID 67336513) has the molecular formula C34H32O12 and a molecular weight of 632.62 g/mol. Its IUPAC name is dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid.

Molecular Properties

Compound Namedimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
PubChem CID67336513
Molecular FormulaC34H32O12
Molecular Weight632.62 g/mol
Exact Mass632.19
IUPAC Namedimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
SMILESCOC(=O)c1cccc(OCc2ccc(CO)cc2)c1C(=O)OC.O=C(O)c1cccc(OCc2ccc(CO)cc2)c1C(=O)O
InChIInChI=1S/C18H18O6.C16H14O6/c1-22-17(20)14-4-3-5-15(16(14)18(21)23-2)24-11-13-8-6-12(10-19)7-9-13;17-8-10-4-6-11(7-5-10)9-22-13-3-1-2-12(15(18)19)14(13)16(20)21/h3-9,19H,10-11H2,1-2H3;1-7,17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyIBRXJEGCACQTGR-UHFFFAOYSA-N
XLogP4.49
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.62
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid with MolForge

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Related Compounds

methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
CID 130178407
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate
CID 54507580
2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid?
The IUPAC name of dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid (CID 67336513) is dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid.
What is the SMILES notation for dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid?
The canonical SMILES for dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid is COC(=O)c1cccc(OCc2ccc(CO)cc2)c1C(=O)OC.O=C(O)c1cccc(OCc2ccc(CO)cc2)c1C(=O)O.
What is the InChIKey of dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid?
The InChIKey is IBRXJEGCACQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6.C16H14O6/c1-22-17(20)14-4-3-5-15(16(14)18(21)23-2)24-11-13-8-6-12(10-19)7-9-13;17-8-10-4-6-11(7-5-10)9-22-13-3-1-2-12(15(18)19)14(13)16(20)21/h3-9,19H,10-11H2,1-2H3;1-7,17H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid?
dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid has a molecular weight of 632.62 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid is sourced from PubChem (CID 67336513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).