5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid

C27H21NO5 — CID 71266196

IUPAC5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4onc(-c5ccccc5)c4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C27H21NO5/c1-32-26(31)27(15-16-27)21-13-11-18(12-14-21)17-7-9-20(10-8-17)24-22(25(29)30)23(28-33-24)19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyVZPFXOBHRILBIF-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.58
Rot. Bonds6

About 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid

5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 71266196) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
PubChem CID71266196
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4onc(-c5ccccc5)c4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C27H21NO5/c1-32-26(31)27(15-16-27)21-13-11-18(12-14-21)17-7-9-20(10-8-17)24-22(25(29)30)23(28-33-24)19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyVZPFXOBHRILBIF-UHFFFAOYSA-N
XLogP5.58
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid (CID 71266196) is 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid is COC(=O)C1(c2ccc(-c3ccc(-c4onc(-c5ccccc5)c4C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is VZPFXOBHRILBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-32-26(31)27(15-16-27)21-13-11-18(12-14-21)17-7-9-20(10-8-17)24-22(25(29)30)23(28-33-24)19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,29,30).
What are the key properties of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 71266196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).