4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid

C36H42N2O4 — CID 70313229

IUPAC4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
SMILESCC(C)(C)c1ccc(COc2ccccc2/C=C/C(CCCCC2=NCC(=O)N2)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H42N2O4/c1-36(2,3)31-22-17-28(18-23-31)25-42-32-10-6-5-9-29(32)19-14-26(8-4-7-11-33-37-24-34(39)38-33)12-13-27-15-20-30(21-16-27)35(40)41/h5-6,9-10,14-23,26H,4,7-8,11-13,24-25H2,1-3H3,(H,40,41)(H,37,38,39)/b19-14+
InChIKeyAUTHCDXXUSQKPB-XMHGGMMESA-N
MW566.74 g/mol
LogP7.61
Rot. Bonds14

About 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid

4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid (PubChem CID 70313229) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
PubChem CID70313229
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Name4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
SMILESCC(C)(C)c1ccc(COc2ccccc2/C=C/C(CCCCC2=NCC(=O)N2)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H42N2O4/c1-36(2,3)31-22-17-28(18-23-31)25-42-32-10-6-5-9-29(32)19-14-26(8-4-7-11-33-37-24-34(39)38-33)12-13-27-15-20-30(21-16-27)35(40)41/h5-6,9-10,14-23,26H,4,7-8,11-13,24-25H2,1-3H3,(H,40,41)(H,37,38,39)/b19-14+
InChIKeyAUTHCDXXUSQKPB-XMHGGMMESA-N
XLogP7.61
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]phenyl]ethanone
CID 143443681
methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
CID 69070133
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
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
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
CID 67352260
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid
CID 135979875
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
CID 59180487
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid?
The IUPAC name of 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid (CID 70313229) is 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid.
What is the SMILES notation for 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid?
The canonical SMILES for 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid is CC(C)(C)c1ccc(COc2ccccc2/C=C/C(CCCCC2=NCC(=O)N2)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid?
The InChIKey is AUTHCDXXUSQKPB-XMHGGMMESA-N. The full InChI is InChI=1S/C36H42N2O4/c1-36(2,3)31-22-17-28(18-23-31)25-42-32-10-6-5-9-29(32)19-14-26(8-4-7-11-33-37-24-34(39)38-33)12-13-27-15-20-30(21-16-27)35(40)41/h5-6,9-10,14-23,26H,4,7-8,11-13,24-25H2,1-3H3,(H,40,41)(H,37,38,39)/b19-14+.
What are the key properties of 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid?
4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid has a molecular weight of 566.74 g/mol, XLogP of 7.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid is sourced from PubChem (CID 70313229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).