4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid

C30H27NO4 — CID 67577218

IUPAC4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
SMILESO=C(O)C(=CCc1cc(C(c2ccccc2)c2ccccc2)no1)Oc1cccc2c1CCCC2
InChIInChI=1S/C30H27NO4/c32-30(33)28(34-27-17-9-15-21-10-7-8-16-25(21)27)19-18-24-20-26(31-35-24)29(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,9,11-15,17,19-20,29H,7-8,10,16,18H2,(H,32,33)
InChIKeyHUEACFCPZDNHHQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.32
Rot. Bonds8

About 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid

4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (PubChem CID 67577218) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
PubChem CID67577218
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
SMILESO=C(O)C(=CCc1cc(C(c2ccccc2)c2ccccc2)no1)Oc1cccc2c1CCCC2
InChIInChI=1S/C30H27NO4/c32-30(33)28(34-27-17-9-15-21-10-7-8-16-25(21)27)19-18-24-20-26(31-35-24)29(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,9,11-15,17,19-20,29H,7-8,10,16,18H2,(H,32,33)
InChIKeyHUEACFCPZDNHHQ-UHFFFAOYSA-N
XLogP6.32
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The IUPAC name of 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (CID 67577218) is 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The canonical SMILES for 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is O=C(O)C(=CCc1cc(C(c2ccccc2)c2ccccc2)no1)Oc1cccc2c1CCCC2.
What is the InChIKey of 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
The InChIKey is HUEACFCPZDNHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-30(33)28(34-27-17-9-15-21-10-7-8-16-25(21)27)19-18-24-20-26(31-35-24)29(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,9,11-15,17,19-20,29H,7-8,10,16,18H2,(H,32,33).
What are the key properties of 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?
4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid has a molecular weight of 465.55 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is sourced from PubChem (CID 67577218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).