methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate

C42H60O6 — CID 67826367

IUPACmethyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OC(CC)Oc2cccc(OCc3ccccc3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C42H60O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-45-39-30-36(42(43)44-3)31-40(33-39)48-41(5-2)47-38-28-24-27-37(32-38)46-34-35-25-21-20-22-26-35/h20-22,24-28,30-33,41H,4-19,23,29,34H2,1-3H3
InChIKeySCGKMSXGOZORQF-UHFFFAOYSA-N
MW660.94 g/mol
LogP11.89
Rot. Bonds27

About methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate

methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate (PubChem CID 67826367) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
PubChem CID67826367
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Namemethyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OC(CC)Oc2cccc(OCc3ccccc3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C42H60O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-45-39-30-36(42(43)44-3)31-40(33-39)48-41(5-2)47-38-28-24-27-37(32-38)46-34-35-25-21-20-22-26-35/h20-22,24-28,30-33,41H,4-19,23,29,34H2,1-3H3
InChIKeySCGKMSXGOZORQF-UHFFFAOYSA-N
XLogP11.89
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
methyl 3-octoxybenzoate
CID 72706029
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-di(nonoxy)benzoate
CID 69305989
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
phenyl 3-methoxy-5-octadecoxybenzoate
CID 57004743

Frequently Asked Questions

What is the IUPAC name of methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate?
The IUPAC name of methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate (CID 67826367) is methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate.
What is the SMILES notation for methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate?
The canonical SMILES for methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate is CCCCCCCCCCCCCCCCCCOc1cc(OC(CC)Oc2cccc(OCc3ccccc3)c2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate?
The InChIKey is SCGKMSXGOZORQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-45-39-30-36(42(43)44-3)31-40(33-39)48-41(5-2)47-38-28-24-27-37(32-38)46-34-35-25-21-20-22-26-35/h20-22,24-28,30-33,41H,4-19,23,29,34H2,1-3H3.
What are the key properties of methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate?
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate has a molecular weight of 660.94 g/mol, XLogP of 11.89, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate is sourced from PubChem (CID 67826367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).