methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate

C45H54O6 — CID 71499740

IUPACmethyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
SMILESCCCCCCCCCCCCCCc1ccc(C(c2ccc(C(=O)OC)cc2)(c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C45H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-34-18-26-38(27-19-34)45(39-28-20-35(21-29-39)42(46)49-2,40-30-22-36(23-31-40)43(47)50-3)41-32-24-37(25-33-41)44(48)51-4/h18-33H,5-17H2,1-4H3
InChIKeyHOIUEPNQXCWNSL-UHFFFAOYSA-N
MW690.92 g/mol
LogP10.67
Rot. Bonds20

About methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate

methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate (PubChem CID 71499740) has the molecular formula C45H54O6 and a molecular weight of 690.92 g/mol. Its IUPAC name is methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
PubChem CID71499740
Molecular FormulaC45H54O6
Molecular Weight690.92 g/mol
Exact Mass690.39
IUPAC Namemethyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
SMILESCCCCCCCCCCCCCCc1ccc(C(c2ccc(C(=O)OC)cc2)(c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C45H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-34-18-26-38(27-19-34)45(39-28-20-35(21-29-39)42(46)49-2,40-30-22-36(23-31-40)43(47)50-3)41-32-24-37(25-33-41)44(48)51-4/h18-33H,5-17H2,1-4H3
InChIKeyHOIUEPNQXCWNSL-UHFFFAOYSA-N
XLogP10.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 4-octylbenzoate
CID 19591720
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 2-(4-pentylphenyl)prop-2-enoate
CID 139878463
4-pentylbenzoyl bromide
CID 87349955
[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate
CID 138606475
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate (CID 71499740) is methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate is CCCCCCCCCCCCCCc1ccc(C(c2ccc(C(=O)OC)cc2)(c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate?
The InChIKey is HOIUEPNQXCWNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-34-18-26-38(27-19-34)45(39-28-20-35(21-29-39)42(46)49-2,40-30-22-36(23-31-40)43(47)50-3)41-32-24-37(25-33-41)44(48)51-4/h18-33H,5-17H2,1-4H3.
What are the key properties of methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate?
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate has a molecular weight of 690.92 g/mol, XLogP of 10.67, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate is sourced from PubChem (CID 71499740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).