methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate

C35H42N4O3 — CID 69070133

IUPACmethyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C=Cc2ccccc2OCc2ccc(C(C)(C)C)cc2)CCCCc2nn[nH]n2)cc1
InChIInChI=1S/C35H42N4O3/c1-35(2,3)31-23-18-28(19-24-31)25-42-32-11-7-6-10-29(32)20-15-26(9-5-8-12-33-36-38-39-37-33)13-14-27-16-21-30(22-17-27)34(40)41-4/h6-7,10-11,15-24,26H,5,8-9,12-14,25H2,1-4H3,(H,36,37,38,39)
InChIKeyKTPHYPAYIJOXDE-UHFFFAOYSA-N
MW566.75 g/mol
LogP7.54
Rot. Bonds14

About methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate

methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate (PubChem CID 69070133) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
PubChem CID69070133
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC Namemethyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C=Cc2ccccc2OCc2ccc(C(C)(C)C)cc2)CCCCc2nn[nH]n2)cc1
InChIInChI=1S/C35H42N4O3/c1-35(2,3)31-23-18-28(19-24-31)25-42-32-11-7-6-10-29(32)20-15-26(9-5-8-12-33-36-38-39-37-33)13-14-27-16-21-30(22-17-27)34(40)41-4/h6-7,10-11,15-24,26H,5,8-9,12-14,25H2,1-4H3,(H,36,37,38,39)
InChIKeyKTPHYPAYIJOXDE-UHFFFAOYSA-N
XLogP7.54
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]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

1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone
CID 143443681
4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
CID 70313229
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
CID 67352260
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
[4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane
CID 67492566
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate
CID 70147359
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536
methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 68660697
methyl 4-[[2-[(Z)-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6057527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate?
The IUPAC name of methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate (CID 69070133) is methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate is COC(=O)c1ccc(CCC(C=Cc2ccccc2OCc2ccc(C(C)(C)C)cc2)CCCCc2nn[nH]n2)cc1.
What is the InChIKey of methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate?
The InChIKey is KTPHYPAYIJOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-35(2,3)31-23-18-28(19-24-31)25-42-32-11-7-6-10-29(32)20-15-26(9-5-8-12-33-36-38-39-37-33)13-14-27-16-21-30(22-17-27)34(40)41-4/h6-7,10-11,15-24,26H,5,8-9,12-14,25H2,1-4H3,(H,36,37,38,39).
What are the key properties of methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate?
methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate has a molecular weight of 566.75 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate is sourced from PubChem (CID 69070133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).