(3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone

C53H48O4 — CID 58480909

IUPAC(3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone
SMILESCOc1ccc(C(C)(c2ccc(Cc3ccc(C(=O)c4ccc(C)c(C)c4)cc3C)cc2)c2ccc(Oc3ccc(C(=O)c4cccc(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C53H48O4/c1-34-9-8-10-41(29-34)51(54)44-17-28-50(38(5)32-44)57-49-26-22-47(23-27-49)53(6,46-20-24-48(56-7)25-21-46)45-18-12-39(13-19-45)33-40-15-16-43(31-37(40)4)52(55)42-14-11-35(2)36(3)30-42/h8-32H,33H2,1-7H3
InChIKeyQBYRNEGQNNGCIF-UHFFFAOYSA-N
MW748.96 g/mol
LogP12.44
Rot. Bonds12

About (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone

(3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone (PubChem CID 58480909) has the molecular formula C53H48O4 and a molecular weight of 748.96 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone
PubChem CID58480909
Molecular FormulaC53H48O4
Molecular Weight748.96 g/mol
Exact Mass748.36
IUPAC Name(3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone
SMILESCOc1ccc(C(C)(c2ccc(Cc3ccc(C(=O)c4ccc(C)c(C)c4)cc3C)cc2)c2ccc(Oc3ccc(C(=O)c4cccc(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C53H48O4/c1-34-9-8-10-41(29-34)51(54)44-17-28-50(38(5)32-44)57-49-26-22-47(23-27-49)53(6,46-20-24-48(56-7)25-21-46)45-18-12-39(13-19-45)33-40-15-16-43(31-37(40)4)52(55)42-14-11-35(2)36(3)30-42/h8-32H,33H2,1-7H3
InChIKeyQBYRNEGQNNGCIF-UHFFFAOYSA-N
XLogP12.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone (CID 58480909) is (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone is COc1ccc(C(C)(c2ccc(Cc3ccc(C(=O)c4ccc(C)c(C)c4)cc3C)cc2)c2ccc(Oc3ccc(C(=O)c4cccc(C)c4)cc3C)cc2)cc1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone?
The InChIKey is QBYRNEGQNNGCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48O4/c1-34-9-8-10-41(29-34)51(54)44-17-28-50(38(5)32-44)57-49-26-22-47(23-27-49)53(6,46-20-24-48(56-7)25-21-46)45-18-12-39(13-19-45)33-40-15-16-43(31-37(40)4)52(55)42-14-11-35(2)36(3)30-42/h8-32H,33H2,1-7H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone?
(3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone has a molecular weight of 748.96 g/mol, XLogP of 12.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[[4-[1-(4-methoxyphenyl)-1-[4-[2-methyl-4-(3-methylbenzoyl)phenoxy]phenyl]ethyl]phenyl]methyl]-3-methylphenyl]methanone is sourced from PubChem (CID 58480909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).