1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one

C33H34O7 — CID 150588939

IUPAC1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(COc2ccccc2OC)C(=O)C(COc2ccccc2OC)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34O7/c1-35-25-17-13-23(14-18-25)27(21-39-31-11-7-5-9-29(31)37-3)33(34)28(24-15-19-26(36-2)20-16-24)22-40-32-12-8-6-10-30(32)38-4/h5-20,27-28H,21-22H2,1-4H3
InChIKeyIPLKJNCSEHSDDI-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.32
Rot. Bonds14

About 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one

1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one (PubChem CID 150588939) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one
PubChem CID150588939
Molecular FormulaC33H34O7
Molecular Weight542.63 g/mol
Exact Mass542.23
IUPAC Name1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(COc2ccccc2OC)C(=O)C(COc2ccccc2OC)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34O7/c1-35-25-17-13-23(14-18-25)27(21-39-31-11-7-5-9-29(31)37-3)33(34)28(24-15-19-26(36-2)20-16-24)22-40-32-12-8-6-10-30(32)38-4/h5-20,27-28H,21-22H2,1-4H3
InChIKeyIPLKJNCSEHSDDI-UHFFFAOYSA-N
XLogP6.32
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyphenoxy)-2-(2-methoxyphenyl)propanoic acid
CID 117244346
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]propanamide
CID 95397556
N-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methoxybenzamide
CID 800926
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701
methyl 3-(2-methoxyphenoxy)-2-(5-methylfuran-2-yl)propanoate
CID 117240986
3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
CID 104708587
2-[2-amino-2-(4-methoxyphenyl)ethoxy]phenol
CID 117244585
2-(3-chlorophenyl)-3-(2-methoxyphenoxy)propanoic acid
CID 117243365
1-(2-methoxyphenoxy)propan-2-ol
CID 22036327
1-methoxy-2-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 78767785
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 55750339

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one (CID 150588939) is 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one is COc1ccc(C(COc2ccccc2OC)C(=O)C(COc2ccccc2OC)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one?
The InChIKey is IPLKJNCSEHSDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O7/c1-35-25-17-13-23(14-18-25)27(21-39-31-11-7-5-9-29(31)37-3)33(34)28(24-15-19-26(36-2)20-16-24)22-40-32-12-8-6-10-30(32)38-4/h5-20,27-28H,21-22H2,1-4H3.
What are the key properties of 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one?
1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one has a molecular weight of 542.63 g/mol, XLogP of 6.32, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 150588939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).