1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate

C34H42O7 — CID 20725364

IUPAC1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate
SMILESCOC(C)COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C34H42O7/c1-23(37-7)20-38-24(2)21-39-31-16-12-29(13-17-31)34(5,6)30-14-18-32(19-15-30)40-22-25(3)41-33(36)28-10-8-27(9-11-28)26(4)35/h8-19,23-25H,20-22H2,1-7H3
InChIKeyJCVZXUCPBLAOOK-UHFFFAOYSA-N
MW562.70 g/mol
LogP6.66
Rot. Bonds15

About 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate

1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate (PubChem CID 20725364) has the molecular formula C34H42O7 and a molecular weight of 562.70 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate.

Molecular Properties

Compound Name1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate
PubChem CID20725364
Molecular FormulaC34H42O7
Molecular Weight562.70 g/mol
Exact Mass562.29
IUPAC Name1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate
SMILESCOC(C)COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C34H42O7/c1-23(37-7)20-38-24(2)21-39-31-16-12-29(13-17-31)34(5,6)30-14-18-32(19-15-30)40-22-25(3)41-33(36)28-10-8-27(9-11-28)26(4)35/h8-19,23-25H,20-22H2,1-7H3
InChIKeyJCVZXUCPBLAOOK-UHFFFAOYSA-N
XLogP6.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate with MolForge

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Related Compounds

1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
CID 159905364
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate
CID 58512943
2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane
CID 89385592
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
1-phenoxypropan-2-yl benzoate
CID 59854364
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
1-methylsulfanylpropan-2-yl 4-acetylbenzoate
CID 75484511
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
CID 58090351

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate?
The IUPAC name of 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate (CID 20725364) is 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate.
What is the SMILES notation for 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate?
The canonical SMILES for 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate is COC(C)COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(C)=O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate?
The InChIKey is JCVZXUCPBLAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O7/c1-23(37-7)20-38-24(2)21-39-31-16-12-29(13-17-31)34(5,6)30-14-18-32(19-15-30)40-22-25(3)41-33(36)28-10-8-27(9-11-28)26(4)35/h8-19,23-25H,20-22H2,1-7H3.
What are the key properties of 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate?
1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate has a molecular weight of 562.70 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate is sourced from PubChem (CID 20725364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).