dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate

C28H30O6 — CID 139783989

IUPACdimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c(OCCCCCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H30O6/c1-31-27(29)23-17-18-24(34-20-22-15-8-4-9-16-22)26(25(23)28(30)32-2)33-19-11-5-10-14-21-12-6-3-7-13-21/h3-4,6-9,12-13,15-18H,5,10-11,14,19-20H2,1-2H3
InChIKeyNVTQDCMOVAFTRC-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.63
Rot. Bonds12

About dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate

dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate (PubChem CID 139783989) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
PubChem CID139783989
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Namedimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c(OCCCCCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H30O6/c1-31-27(29)23-17-18-24(34-20-22-15-8-4-9-16-22)26(25(23)28(30)32-2)33-19-11-5-10-14-21-12-6-3-7-13-21/h3-4,6-9,12-13,15-18H,5,10-11,14,19-20H2,1-2H3
InChIKeyNVTQDCMOVAFTRC-UHFFFAOYSA-N
XLogP5.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048
dimethyl 3,4-bis[(3-hydroxyphenyl)methoxy]benzene-1,2-dicarboxylate
CID 139783928
methyl 4-phenylmethoxy-1-benzofuran-7-carboxylate
CID 142441350
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
CID 11090467
methyl 2-methoxy-8-phenylmethoxyquinoline-5-carboxylate
CID 67364544
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
CID 139784044
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate
CID 132587685

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate (CID 139783989) is dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCc2ccccc2)c(OCCCCCc2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate?
The InChIKey is NVTQDCMOVAFTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-31-27(29)23-17-18-24(34-20-22-15-8-4-9-16-22)26(25(23)28(30)32-2)33-19-11-5-10-14-21-12-6-3-7-13-21/h3-4,6-9,12-13,15-18H,5,10-11,14,19-20H2,1-2H3.
What are the key properties of dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate?
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate has a molecular weight of 462.54 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 139783989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).