4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid

C39H34N4O6 — CID 70249230

IUPAC4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid
SMILESCOC(=O)C1CC(c2ccc(-c3nc(-c4ccc(C(=O)O)cc4)[nH]c3-c3ccc(/C=C/C(=O)NCCCc4ccccc4)cc3)cc2)=NO1
InChIInChI=1S/C39H34N4O6/c1-48-39(47)33-24-32(43-49-33)27-14-16-29(17-15-27)36-35(41-37(42-36)30-18-20-31(21-19-30)38(45)46)28-12-9-26(10-13-28)11-22-34(44)40-23-5-8-25-6-3-2-4-7-25/h2-4,6-7,9-22,33H,5,8,23-24H2,1H3,(H,40,44)(H,41,42)(H,45,46)/b22-11+
InChIKeyHOTSHXPBTZCTOU-SSDVNMTOSA-N
MW654.72 g/mol
LogP6.54
Rot. Bonds12

About 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid

4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid (PubChem CID 70249230) has the molecular formula C39H34N4O6 and a molecular weight of 654.72 g/mol. Its IUPAC name is 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid
PubChem CID70249230
Molecular FormulaC39H34N4O6
Molecular Weight654.72 g/mol
Exact Mass654.25
IUPAC Name4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid
SMILESCOC(=O)C1CC(c2ccc(-c3nc(-c4ccc(C(=O)O)cc4)[nH]c3-c3ccc(/C=C/C(=O)NCCCc4ccccc4)cc3)cc2)=NO1
InChIInChI=1S/C39H34N4O6/c1-48-39(47)33-24-32(43-49-33)27-14-16-29(17-15-27)36-35(41-37(42-36)30-18-20-31(21-19-30)38(45)46)28-12-9-26(10-13-28)11-22-34(44)40-23-5-8-25-6-3-2-4-7-25/h2-4,6-7,9-22,33H,5,8,23-24H2,1H3,(H,40,44)(H,41,42)(H,45,46)/b22-11+
InChIKeyHOTSHXPBTZCTOU-SSDVNMTOSA-N
XLogP6.54
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid (CID 70249230) is 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid is COC(=O)C1CC(c2ccc(-c3nc(-c4ccc(C(=O)O)cc4)[nH]c3-c3ccc(/C=C/C(=O)NCCCc4ccccc4)cc3)cc2)=NO1.
What is the InChIKey of 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid?
The InChIKey is HOTSHXPBTZCTOU-SSDVNMTOSA-N. The full InChI is InChI=1S/C39H34N4O6/c1-48-39(47)33-24-32(43-49-33)27-14-16-29(17-15-27)36-35(41-37(42-36)30-18-20-31(21-19-30)38(45)46)28-12-9-26(10-13-28)11-22-34(44)40-23-5-8-25-6-3-2-4-7-25/h2-4,6-7,9-22,33H,5,8,23-24H2,1H3,(H,40,44)(H,41,42)(H,45,46)/b22-11+.
What are the key properties of 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid?
4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid has a molecular weight of 654.72 g/mol, XLogP of 6.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 70249230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).