(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate

C30H26O4 — CID 67425020

IUPAC(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C30H26O4/c1-30(2,3)24-19-25(21-13-7-4-8-14-21)27(34-29(32)23-17-11-6-12-18-23)26(20-24)33-28(31)22-15-9-5-10-16-22/h4-20H,1-3H3
InChIKeyVKSUDTZQTRXBOQ-UHFFFAOYSA-N
MW450.53 g/mol
LogP7.09
Rot. Bonds5

About (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate

(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate (PubChem CID 67425020) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
PubChem CID67425020
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C30H26O4/c1-30(2,3)24-19-25(21-13-7-4-8-14-21)27(34-29(32)23-17-11-6-12-18-23)26(20-24)33-28(31)22-15-9-5-10-16-22/h4-20H,1-3H3
InChIKeyVKSUDTZQTRXBOQ-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(26,27-dibenzoyloxy-5,11,17,23-tetratert-butyl-28-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl) benzoate
CID 5147915
(2-tert-butylphenyl) benzoate
CID 734595
[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
CID 54218261
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate (CID 67425020) is (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate is CC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate?
The InChIKey is VKSUDTZQTRXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-30(2,3)24-19-25(21-13-7-4-8-14-21)27(34-29(32)23-17-11-6-12-18-23)26(20-24)33-28(31)22-15-9-5-10-16-22/h4-20H,1-3H3.
What are the key properties of (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate?
(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate has a molecular weight of 450.53 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate is sourced from PubChem (CID 67425020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).