1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate

C45H56O6 — CID 58571424

IUPAC1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
SMILESCCOCCOCCOC(=O)C(C)CC(C(=O)OCCCc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)cc1)C(C)C
InChIInChI=1S/C45H56O6/c1-7-48-26-27-49-28-29-51-44(46)35(6)31-42(32(2)3)45(47)50-25-11-12-36-16-19-39(20-17-36)43(41-18-15-33(4)34(5)30-41)40-23-21-38(22-24-40)37-13-9-8-10-14-37/h8-10,13-24,30,32,35,42-43H,7,11-12,25-29,31H2,1-6H3
InChIKeyCRARXJXKISBMRU-UHFFFAOYSA-N
MW692.94 g/mol
LogP9.52
Rot. Bonds20

About 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate

1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate (PubChem CID 58571424) has the molecular formula C45H56O6 and a molecular weight of 692.94 g/mol. Its IUPAC name is 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate.

Molecular Properties

Compound Name1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
PubChem CID58571424
Molecular FormulaC45H56O6
Molecular Weight692.94 g/mol
Exact Mass692.41
IUPAC Name1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
SMILESCCOCCOCCOC(=O)C(C)CC(C(=O)OCCCc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)cc1)C(C)C
InChIInChI=1S/C45H56O6/c1-7-48-26-27-49-28-29-51-44(46)35(6)31-42(32(2)3)45(47)50-25-11-12-36-16-19-39(20-17-36)43(41-18-15-33(4)34(5)30-41)40-23-21-38(22-24-40)37-13-9-8-10-14-37/h8-10,13-24,30,32,35,42-43H,7,11-12,25-29,31H2,1-6H3
InChIKeyCRARXJXKISBMRU-UHFFFAOYSA-N
XLogP9.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
CID 58571411
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
1-(2-ethoxyethyl)-4-phenylbenzene
CID 70520458
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
2-butoxyethyl 2-benzyl-3-methylbutanoate
CID 169153476
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
2-ethoxyethyl (3R)-3-amino-2-hydroxy-3-phenylpropanoate
CID 69049238
1-(3,4-dimethylphenyl)-4-phenylbutan-1-ol
CID 65148452
2-ethoxyethyl 2-[4-(4-methylphenyl)phenoxy]propanoate
CID 44635825
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?
The IUPAC name of 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate (CID 58571424) is 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate.
What is the SMILES notation for 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?
The canonical SMILES for 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate is CCOCCOCCOC(=O)C(C)CC(C(=O)OCCCc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(C)c(C)c2)cc1)C(C)C.
What is the InChIKey of 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?
The InChIKey is CRARXJXKISBMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56O6/c1-7-48-26-27-49-28-29-51-44(46)35(6)31-42(32(2)3)45(47)50-25-11-12-36-16-19-39(20-17-36)43(41-18-15-33(4)34(5)30-41)40-23-21-38(22-24-40)37-13-9-8-10-14-37/h8-10,13-24,30,32,35,42-43H,7,11-12,25-29,31H2,1-6H3.
What are the key properties of 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate?
1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate has a molecular weight of 692.94 g/mol, XLogP of 9.52, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[4-[(3,4-dimethylphenyl)-(4-phenylphenyl)methyl]phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate is sourced from PubChem (CID 58571424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).