1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone

C35H42N4O2 — CID 143443681

IUPAC1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCC(/C=C/c2ccccc2OCc2ccc(C(C)(C)C)cc2)CCCCc2nn[nH]n2)cc1
InChIInChI=1S/C35H42N4O2/c1-26(40)30-20-15-28(16-21-30)14-13-27(9-5-8-12-34-36-38-39-37-34)17-22-31-10-6-7-11-33(31)41-25-29-18-23-32(24-19-29)35(2,3)4/h6-7,10-11,15-24,27H,5,8-9,12-14,25H2,1-4H3,(H,36,37,38,39)/b22-17+
InChIKeySTPYAISXOINIBI-OQKWZONESA-N
MW550.75 g/mol
LogP7.95
Rot. Bonds14

About 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone

1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone (PubChem CID 143443681) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone
PubChem CID143443681
Molecular FormulaC35H42N4O2
Molecular Weight550.75 g/mol
Exact Mass550.33
IUPAC Name1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCC(/C=C/c2ccccc2OCc2ccc(C(C)(C)C)cc2)CCCCc2nn[nH]n2)cc1
InChIInChI=1S/C35H42N4O2/c1-26(40)30-20-15-28(16-21-30)14-13-27(9-5-8-12-34-36-38-39-37-34)17-22-31-10-6-7-11-33(31)41-25-29-18-23-32(24-19-29)35(2,3)4/h6-7,10-11,15-24,27H,5,8-9,12-14,25H2,1-4H3,(H,36,37,38,39)/b22-17+
InChIKeySTPYAISXOINIBI-OQKWZONESA-N
XLogP7.95
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
CID 69070133
4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
CID 70313229
[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
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
CID 67352260
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid
CID 135446419
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone (CID 143443681) is 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone is CC(=O)c1ccc(CCC(/C=C/c2ccccc2OCc2ccc(C(C)(C)C)cc2)CCCCc2nn[nH]n2)cc1.
What is the InChIKey of 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone?
The InChIKey is STPYAISXOINIBI-OQKWZONESA-N. The full InChI is InChI=1S/C35H42N4O2/c1-26(40)30-20-15-28(16-21-30)14-13-27(9-5-8-12-34-36-38-39-37-34)17-22-31-10-6-7-11-33(31)41-25-29-18-23-32(24-19-29)35(2,3)4/h6-7,10-11,15-24,27H,5,8-9,12-14,25H2,1-4H3,(H,36,37,38,39)/b22-17+.
What are the key properties of 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone?
1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone has a molecular weight of 550.75 g/mol, XLogP of 7.95, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone is sourced from PubChem (CID 143443681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).