[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate

C54H56O8 — CID 159832620

IUPAC[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(C)c2)cc1C.COc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(C)=O)c3)c(C)c2)cc1C
InChIInChI=1S/2C27H28O4/c1-17-15-22(11-13-24(17)30-6)27(4,5)23-12-14-25(18(2)16-23)31-26(29)21-9-7-20(8-10-21)19(3)28;1-17-14-22(10-12-24(17)30-6)27(4,5)23-11-13-25(18(2)15-23)31-26(29)21-9-7-8-20(16-21)19(3)28/h2*7-16H,1-6H3
InChIKeyNNQPUKNMEOBZLW-UHFFFAOYSA-N
MW833.03 g/mol
LogP12.12
Rot. Bonds12

About [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate

[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate (PubChem CID 159832620) has the molecular formula C54H56O8 and a molecular weight of 833.03 g/mol. Its IUPAC name is [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate.

Molecular Properties

Compound Name[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
PubChem CID159832620
Molecular FormulaC54H56O8
Molecular Weight833.03 g/mol
Exact Mass832.40
IUPAC Name[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(C)c2)cc1C.COc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(C)=O)c3)c(C)c2)cc1C
InChIInChI=1S/2C27H28O4/c1-17-15-22(11-13-24(17)30-6)27(4,5)23-12-14-25(18(2)16-23)31-26(29)21-9-7-20(8-10-21)19(3)28;1-17-14-22(10-12-24(17)30-6)27(4,5)23-11-13-25(18(2)15-23)31-26(29)21-9-7-8-20(16-21)19(3)28/h2*7-16H,1-6H3
InChIKeyNNQPUKNMEOBZLW-UHFFFAOYSA-N
XLogP12.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591575
[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
CID 54218261
[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
CID 23547410
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898031
[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate
CID 163421553
(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate
CID 9109345
[4-[2-[4-[3-ethyl-2-methyl-1-[4-[4-[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]carbonylphenoxy]phenyl]-1-oxopentan-3-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylpropanoyl)benzoate
CID 89291917
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate?
The IUPAC name of [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate (CID 159832620) is [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate.
What is the SMILES notation for [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate?
The canonical SMILES for [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate is COc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(C)c2)cc1C.COc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(C)=O)c3)c(C)c2)cc1C.
What is the InChIKey of [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate?
The InChIKey is NNQPUKNMEOBZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H28O4/c1-17-15-22(11-13-24(17)30-6)27(4,5)23-12-14-25(18(2)16-23)31-26(29)21-9-7-20(8-10-21)19(3)28;1-17-14-22(10-12-24(17)30-6)27(4,5)23-11-13-25(18(2)15-23)31-26(29)21-9-7-8-20(16-21)19(3)28/h2*7-16H,1-6H3.
What are the key properties of [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate?
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate has a molecular weight of 833.03 g/mol, XLogP of 12.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate is sourced from PubChem (CID 159832620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).