[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate

C29H24O4 — CID 54351534

IUPAC[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc(Cc3cccc(OC(=O)c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C29H24O4/c1-20-7-3-11-24(15-20)28(30)32-26-13-5-9-22(18-26)17-23-10-6-14-27(19-23)33-29(31)25-12-4-8-21(2)16-25/h3-16,18-19H,17H2,1-2H3
InChIKeyUGCUUURAHSKNQC-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.33
Rot. Bonds6

About [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate

[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate (PubChem CID 54351534) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
PubChem CID54351534
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc(Cc3cccc(OC(=O)c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C29H24O4/c1-20-7-3-11-24(15-20)28(30)32-26-13-5-9-22(18-26)17-23-10-6-14-27(19-23)33-29(31)25-12-4-8-21(2)16-25/h3-16,18-19H,17H2,1-2H3
InChIKeyUGCUUURAHSKNQC-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.33
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

(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
(4-acetylphenyl) 3-methylbenzoate
CID 795319
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 126187584
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate (CID 54351534) is [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2cccc(Cc3cccc(OC(=O)c4cccc(C)c4)c3)c2)c1.
What is the InChIKey of [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate?
The InChIKey is UGCUUURAHSKNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c1-20-7-3-11-24(15-20)28(30)32-26-13-5-9-22(18-26)17-23-10-6-14-27(19-23)33-29(31)25-12-4-8-21(2)16-25/h3-16,18-19H,17H2,1-2H3.
What are the key properties of [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate?
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate has a molecular weight of 436.51 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 54351534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).