3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate

C24H22O6 — CID 56957808

IUPAC3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H22O6/c1-27-23(25)15-24(26)30-20-12-13-21(28-16-18-8-4-2-5-9-18)22(14-20)29-17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3
InChIKeyRTHZGCMJMMSASI-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.31
Rot. Bonds9

About 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate

3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate (PubChem CID 56957808) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
PubChem CID56957808
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H22O6/c1-27-23(25)15-24(26)30-20-12-13-21(28-16-18-8-4-2-5-9-18)22(14-20)29-17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3
InChIKeyRTHZGCMJMMSASI-UHFFFAOYSA-N
XLogP4.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
2-[4-[(2-methoxy-2-oxoethyl)amino]-3-phenylmethoxyphenoxy]acetic acid
CID 91433823
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080

Frequently Asked Questions

What is the IUPAC name of 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate (CID 56957808) is 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate is COC(=O)CC(=O)Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate?
The InChIKey is RTHZGCMJMMSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-27-23(25)15-24(26)30-20-12-13-21(28-16-18-8-4-2-5-9-18)22(14-20)29-17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3.
What are the key properties of 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate?
3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate has a molecular weight of 406.43 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate is sourced from PubChem (CID 56957808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).