[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate

C35H30O5 — CID 126759741

IUPAC[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(OC(C)=O)c(C)c5)cc4)c3)cc2)cc1C
InChIInChI=1S/C35H30O5/c1-23-20-28(12-18-34(23)37-4)26-8-14-30(15-9-26)39-32-6-5-7-33(22-32)40-31-16-10-27(11-17-31)29-13-19-35(24(2)21-29)38-25(3)36/h5-22H,1-4H3
InChIKeyNCGKLFCGDHUPDI-UHFFFAOYSA-N
MW530.62 g/mol
LogP9.16
Rot. Bonds8

About [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate

[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate (PubChem CID 126759741) has the molecular formula C35H30O5 and a molecular weight of 530.62 g/mol. Its IUPAC name is [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate
PubChem CID126759741
Molecular FormulaC35H30O5
Molecular Weight530.62 g/mol
Exact Mass530.21
IUPAC Name[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(OC(C)=O)c(C)c5)cc4)c3)cc2)cc1C
InChIInChI=1S/C35H30O5/c1-23-20-28(12-18-34(23)37-4)26-8-14-30(15-9-26)39-32-6-5-7-33(22-32)40-31-16-10-27(11-17-31)29-13-19-35(24(2)21-29)38-25(3)36/h5-22H,1-4H3
InChIKeyNCGKLFCGDHUPDI-UHFFFAOYSA-N
XLogP9.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
CID 89408252
[4-[3-[(4-methoxyphenyl)methylcarbamoyl]phenoxy]-2-methylphenyl] acetate
CID 91183300
[3-(4-methoxy-3-methylphenyl)phenyl]-(3-methoxyphenyl)methanone
CID 56970113
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
[4-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 20682561
[2-ethyl-4-(3-ethyl-4-methoxyphenoxy)phenyl] acetate
CID 59680629
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
1,1'-biphenyl;1,4-dimethoxy-2-methylbenzene
CID 159369138
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
formaldehyde;bis(1-methoxy-2-methyl-4-(3-methylphenyl)benzene)
CID 175275695
1,3-bis(4-methoxyphenoxy)benzene
CID 629519

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate?
The IUPAC name of [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate (CID 126759741) is [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate is COc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(OC(C)=O)c(C)c5)cc4)c3)cc2)cc1C.
What is the InChIKey of [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate?
The InChIKey is NCGKLFCGDHUPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O5/c1-23-20-28(12-18-34(23)37-4)26-8-14-30(15-9-26)39-32-6-5-7-33(22-32)40-31-16-10-27(11-17-31)29-13-19-35(24(2)21-29)38-25(3)36/h5-22H,1-4H3.
What are the key properties of [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate?
[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate has a molecular weight of 530.62 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate is sourced from PubChem (CID 126759741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).