[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate

C32H32O3 — CID 143099401

IUPAC[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C
InChIInChI=1S/C32H32O3/c1-21-7-9-25(19-23(21)3)31(33)35-29-17-12-27(13-18-29)32(5,6)26-10-15-28(16-11-26)34-30-14-8-22(2)24(4)20-30/h7-20H,1-6H3
InChIKeyHLDRTJSRCUISFL-UHFFFAOYSA-N
MW464.61 g/mol
LogP8.26
Rot. Bonds6

About [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate

[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate (PubChem CID 143099401) has the molecular formula C32H32O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
PubChem CID143099401
Molecular FormulaC32H32O3
Molecular Weight464.61 g/mol
Exact Mass464.24
IUPAC Name[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C
InChIInChI=1S/C32H32O3/c1-21-7-9-25(19-23(21)3)31(33)35-29-17-12-27(13-18-29)32(5,6)26-10-15-28(16-11-26)34-30-14-8-22(2)24(4)20-30/h7-20H,1-6H3
InChIKeyHLDRTJSRCUISFL-UHFFFAOYSA-N
XLogP8.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene
CID 157348839
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159
pyridin-4-yl 3,4-dimethylbenzoate
CID 130399846
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate?
The IUPAC name of [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate (CID 143099401) is [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate?
The canonical SMILES for [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate is Cc1ccc(Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.
What is the InChIKey of [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate?
The InChIKey is HLDRTJSRCUISFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O3/c1-21-7-9-25(19-23(21)3)31(33)35-29-17-12-27(13-18-29)32(5,6)26-10-15-28(16-11-26)34-30-14-8-22(2)24(4)20-30/h7-20H,1-6H3.
What are the key properties of [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate?
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate has a molecular weight of 464.61 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 143099401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).