2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid

C40H44O10 — CID 74025150

IUPAC2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid
SMILESCOC(=O)c1cc(OCCCC2OC(C)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc(OCC(=O)O)c1
InChIInChI=1S/C40H44O10/c1-28-37(47-24-29-13-6-3-7-14-29)39(49-26-31-17-10-5-11-18-31)38(48-25-30-15-8-4-9-16-30)35(50-28)19-12-20-45-33-21-32(40(43)44-2)22-34(23-33)46-27-36(41)42/h3-11,13-18,21-23,28,35,37-39H,12,19-20,24-27H2,1-2H3,(H,41,42)
InChIKeyXIZOFBFUKXBQTI-UHFFFAOYSA-N
MW684.78 g/mol
LogP6.64
Rot. Bonds18

About 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid

2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid (PubChem CID 74025150) has the molecular formula C40H44O10 and a molecular weight of 684.78 g/mol. Its IUPAC name is 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid
PubChem CID74025150
Molecular FormulaC40H44O10
Molecular Weight684.78 g/mol
Exact Mass684.29
IUPAC Name2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid
SMILESCOC(=O)c1cc(OCCCC2OC(C)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc(OCC(=O)O)c1
InChIInChI=1S/C40H44O10/c1-28-37(47-24-29-13-6-3-7-14-29)39(49-26-31-17-10-5-11-18-31)38(48-25-30-15-8-4-9-16-30)35(50-28)19-12-20-45-33-21-32(40(43)44-2)22-34(23-33)46-27-36(41)42/h3-11,13-18,21-23,28,35,37-39H,12,19-20,24-27H2,1-2H3,(H,41,42)
InChIKeyXIZOFBFUKXBQTI-UHFFFAOYSA-N
XLogP6.64
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid with MolForge

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Related Compounds

methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid
CID 23651519
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 102092355
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid (CID 74025150) is 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid is COC(=O)c1cc(OCCCC2OC(C)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid?
The InChIKey is XIZOFBFUKXBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O10/c1-28-37(47-24-29-13-6-3-7-14-29)39(49-26-31-17-10-5-11-18-31)38(48-25-30-15-8-4-9-16-30)35(50-28)19-12-20-45-33-21-32(40(43)44-2)22-34(23-33)46-27-36(41)42/h3-11,13-18,21-23,28,35,37-39H,12,19-20,24-27H2,1-2H3,(H,41,42).
What are the key properties of 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid?
2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid has a molecular weight of 684.78 g/mol, XLogP of 6.64, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 74025150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).