[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate

C24H24O3 — CID 22974655

IUPAC[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C24H24O3/c1-4-17(2)24(25)27-23-15-11-21(12-16-23)19-7-5-18(6-8-19)20-9-13-22(26-3)14-10-20/h5-17H,4H2,1-3H3
InChIKeyCSHVAFINKVDNKG-UHFFFAOYSA-N
MW360.45 g/mol
LogP5.98
Rot. Bonds6

About [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate

[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate (PubChem CID 22974655) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
PubChem CID22974655
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C24H24O3/c1-4-17(2)24(25)27-23-15-11-21(12-16-23)19-7-5-18(6-8-19)20-9-13-22(26-3)14-10-20/h5-17H,4H2,1-3H3
InChIKeyCSHVAFINKVDNKG-UHFFFAOYSA-N
XLogP5.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 55.98
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

(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54049313
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate?
The IUPAC name of [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate (CID 22974655) is [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate?
The InChIKey is CSHVAFINKVDNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c1-4-17(2)24(25)27-23-15-11-21(12-16-23)19-7-5-18(6-8-19)20-9-13-22(26-3)14-10-20/h5-17H,4H2,1-3H3.
What are the key properties of [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate?
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate has a molecular weight of 360.45 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 22974655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).