[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate

C30H26O6 — CID 158229898

IUPAC[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
SMILESCOc1ccc(Cc2ccc(OC(=O)Oc3ccc(Cc4ccc(OC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H26O6/c1-21(31)34-27-13-5-23(6-14-27)20-25-9-17-29(18-10-25)36-30(32)35-28-15-7-24(8-16-28)19-22-3-11-26(33-2)12-4-22/h3-18H,19-20H2,1-2H3
InChIKeyUXAHVUVUJCLACF-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.38
Rot. Bonds8

About [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate

[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate (PubChem CID 158229898) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
PubChem CID158229898
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
SMILESCOc1ccc(Cc2ccc(OC(=O)Oc3ccc(Cc4ccc(OC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H26O6/c1-21(31)34-27-13-5-23(6-14-27)20-25-9-17-29(18-10-25)36-30(32)35-28-15-7-24(8-16-28)19-22-3-11-26(33-2)12-4-22/h3-18H,19-20H2,1-2H3
InChIKeyUXAHVUVUJCLACF-UHFFFAOYSA-N
XLogP6.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate
CID 58676186
[4-[2-[[2-(4-methoxyphenyl)ethyl-dimethylsilyl]oxy-dimethylsilyl]ethyl]phenyl] acetate
CID 59772013
(4-formylphenyl) 2-(4-methoxyphenyl)acetate
CID 39199740
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
diphenyl carbonate;phenyl acetate
CID 90936233
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid
CID 123611050

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate?
The IUPAC name of [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate (CID 158229898) is [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate is COc1ccc(Cc2ccc(OC(=O)Oc3ccc(Cc4ccc(OC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate?
The InChIKey is UXAHVUVUJCLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c1-21(31)34-27-13-5-23(6-14-27)20-25-9-17-29(18-10-25)36-30(32)35-28-15-7-24(8-16-28)19-22-3-11-26(33-2)12-4-22/h3-18H,19-20H2,1-2H3.
What are the key properties of [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate?
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate has a molecular weight of 482.53 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate is sourced from PubChem (CID 158229898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).