dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate

C22H26O5 — CID 19930284

IUPACdimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCCCCCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H26O5/c1-25-21(23)18-14-19(22(24)26-2)16-20(15-18)27-13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,14-16H,3-4,6,9-10,13H2,1-2H3
InChIKeyYRNXMHVZNFMPIO-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.44
Rot. Bonds10

About dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate

dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate (PubChem CID 19930284) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
PubChem CID19930284
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namedimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCCCCCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H26O5/c1-25-21(23)18-14-19(22(24)26-2)16-20(15-18)27-13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,14-16H,3-4,6,9-10,13H2,1-2H3
InChIKeyYRNXMHVZNFMPIO-UHFFFAOYSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate (CID 19930284) is dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCCCCCc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate?
The InChIKey is YRNXMHVZNFMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-25-21(23)18-14-19(22(24)26-2)16-20(15-18)27-13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,14-16H,3-4,6,9-10,13H2,1-2H3.
What are the key properties of dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 19930284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).