[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate

C28H32O3 — CID 122522972

IUPAC[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H32O3/c1-20(2)26(29)30-24-16-12-22(13-17-24)28(6,21-10-8-7-9-11-21)23-14-18-25(19-15-23)31-27(3,4)5/h7-20H,1-6H3
InChIKeyGNTVYYLRIUDPBP-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.78
Rot. Bonds6

About [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate

[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate (PubChem CID 122522972) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate
PubChem CID122522972
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H32O3/c1-20(2)26(29)30-24-16-12-22(13-17-24)28(6,21-10-8-7-9-11-21)23-14-18-25(19-15-23)31-27(3,4)5/h7-20H,1-6H3
InChIKeyGNTVYYLRIUDPBP-UHFFFAOYSA-N
XLogP6.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
[4-[1-phenyl-1-[4-[2,3,3-trimethyl-4-[2-methyl-4-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]oxyphenyl]ethyl]phenyl] 2-methylpropanoate
CID 145159267
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
acetic acid;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] hydrogen carbonate;tungsten
CID 20709048
[4-[(4-methoxyphenyl)-diphenylmethyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate;[4-[(4-methoxyphenyl)-phenylmethyl]phenyl] acetate
CID 161219499
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate (CID 122522972) is [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate?
The InChIKey is GNTVYYLRIUDPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-20(2)26(29)30-24-16-12-22(13-17-24)28(6,21-10-8-7-9-11-21)23-14-18-25(19-15-23)31-27(3,4)5/h7-20H,1-6H3.
What are the key properties of [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate?
[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate has a molecular weight of 416.56 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 122522972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).