3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid

C47H54N4O6 — CID 135506443

IUPAC3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C47H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32-48-42(52)30-20-34-16-22-37(23-17-34)44-45(38-24-18-35(19-25-38)21-31-43(53)54)50-46(49-44)39-28-26-36(27-29-39)40-33-41(47(55)56)57-51-40/h16-31,33H,2-15,32H2,1H3,(H,48,52)(H,49,50)(H,53,54)(H,55,56)/b30-20+,31-21+
InChIKeyHGCOXELBRWEQRV-OQIGUVFWSA-N
MW770.97 g/mol
LogP11.47
Rot. Bonds24

About 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 135506443) has the molecular formula C47H54N4O6 and a molecular weight of 770.97 g/mol. Its IUPAC name is 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID135506443
Molecular FormulaC47H54N4O6
Molecular Weight770.97 g/mol
Exact Mass770.40
IUPAC Name3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C47H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32-48-42(52)30-20-34-16-22-37(23-17-34)44-45(38-24-18-35(19-25-38)21-31-43(53)54)50-46(49-44)39-28-26-36(27-29-39)40-33-41(47(55)56)57-51-40/h16-31,33H,2-15,32H2,1H3,(H,48,52)(H,49,50)(H,53,54)(H,55,56)/b30-20+,31-21+
InChIKeyHGCOXELBRWEQRV-OQIGUVFWSA-N
XLogP11.47
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid (CID 135506443) is 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid is CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is HGCOXELBRWEQRV-OQIGUVFWSA-N. The full InChI is InChI=1S/C47H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32-48-42(52)30-20-34-16-22-37(23-17-34)44-45(38-24-18-35(19-25-38)21-31-43(53)54)50-46(49-44)39-28-26-36(27-29-39)40-33-41(47(55)56)57-51-40/h16-31,33H,2-15,32H2,1H3,(H,48,52)(H,49,50)(H,53,54)(H,55,56)/b30-20+,31-21+.
What are the key properties of 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 770.97 g/mol, XLogP of 11.47, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 135506443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).