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

C43H46N4O6 — CID 135536082

IUPAC3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCCCCCCCCCCCCNC(=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/C43H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-28-44-38(48)26-16-30-12-18-33(19-13-30)40-41(34-20-14-31(15-21-34)17-27-39(49)50)46-42(45-40)35-24-22-32(23-25-35)36-29-37(43(51)52)53-47-36/h12-27,29H,2-11,28H2,1H3,(H,44,48)(H,45,46)(H,49,50)(H,51,52)/b26-16+,27-17+
InChIKeySQVCIBUXKIRMJS-CTVDDJEBSA-N
MW714.86 g/mol
LogP9.91
Rot. Bonds20

About 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(dodecylamino)-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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 135536082) has the molecular formula C43H46N4O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(dodecylamino)-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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID135536082
Molecular FormulaC43H46N4O6
Molecular Weight714.86 g/mol
Exact Mass714.34
IUPAC Name3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCCCCCCCCCCCCNC(=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/C43H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-28-44-38(48)26-16-30-12-18-33(19-13-30)40-41(34-20-14-31(15-21-34)17-27-39(49)50)46-42(45-40)35-24-22-32(23-25-35)36-29-37(43(51)52)53-47-36/h12-27,29H,2-11,28H2,1H3,(H,44,48)(H,45,46)(H,49,50)(H,51,52)/b26-16+,27-17+
InChIKeySQVCIBUXKIRMJS-CTVDDJEBSA-N
XLogP9.91
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 59.91
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-(dodecylamino)-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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid (CID 135536082) is 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(dodecylamino)-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-(dodecylamino)-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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid is CCCCCCCCCCCCNC(=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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is SQVCIBUXKIRMJS-CTVDDJEBSA-N. The full InChI is InChI=1S/C43H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-28-44-38(48)26-16-30-12-18-33(19-13-30)40-41(34-20-14-31(15-21-34)17-27-39(49)50)46-42(45-40)35-24-22-32(23-25-35)36-29-37(43(51)52)53-47-36/h12-27,29H,2-11,28H2,1H3,(H,44,48)(H,45,46)(H,49,50)(H,51,52)/b26-16+,27-17+.
What are the key properties of 3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-5-[4-[(E)-3-(dodecylamino)-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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 714.86 g/mol, XLogP of 9.91, 20 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-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 135536082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).