2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid

C30H27NO4 — CID 54046583

IUPAC2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2=CCc1cc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C30H27NO4/c32-29(33)20-34-28-16-8-14-25-21(13-7-15-26(25)28)17-18-24-19-27(31-35-24)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,8-12,14,16-17,19,30H,7,13,15,18,20H2,(H,32,33)
InChIKeyLPZMDWLKQZFRIZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.28
Rot. Bonds8

About 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid

2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid (PubChem CID 54046583) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
PubChem CID54046583
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2=CCc1cc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C30H27NO4/c32-29(33)20-34-28-16-8-14-25-21(13-7-15-26(25)28)17-18-24-19-27(31-35-24)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,8-12,14,16-17,19,30H,7,13,15,18,20H2,(H,32,33)
InChIKeyLPZMDWLKQZFRIZ-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
CID 57234716
2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
CID 54453812
4-(3-benzhydryl-1,2-oxazol-5-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
CID 67577218
2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471097
2-[[5-[2-[(2-phenyl-1-pyridin-3-ylethylidene)amino]oxyethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
CID 54099338
(3E)-3-[5-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]propanoic acid
CID 139922083
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 86584197
(3-benzhydryl-1,2-oxazol-5-yl)methanamine
CID 107292965
2-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
CID 23010388
2-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23008204
2-[[7-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 11304395

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid (CID 54046583) is 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2=CCc1cc(C(c2ccccc2)c2ccccc2)no1.
What is the InChIKey of 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
The InChIKey is LPZMDWLKQZFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-29(33)20-34-28-16-8-14-25-21(13-7-15-26(25)28)17-18-24-19-27(31-35-24)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,8-12,14,16-17,19,30H,7,13,15,18,20H2,(H,32,33).
What are the key properties of 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 54046583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).