4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid

C21H17NO3 — CID 58105359

IUPAC4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid
SMILESCC1(c2ccccc2)CC(c2ccc(C(=O)O)c3ccccc23)=NO1
InChIInChI=1S/C21H17NO3/c1-21(14-7-3-2-4-8-14)13-19(22-25-21)17-11-12-18(20(23)24)16-10-6-5-9-15(16)17/h2-12H,13H2,1H3,(H,23,24)
InChIKeyUEQMOTFCYWICHK-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.58
Rot. Bonds3

About 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid

4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid (PubChem CID 58105359) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid
PubChem CID58105359
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid
SMILESCC1(c2ccccc2)CC(c2ccc(C(=O)O)c3ccccc23)=NO1
InChIInChI=1S/C21H17NO3/c1-21(14-7-3-2-4-8-14)13-19(22-25-21)17-11-12-18(20(23)24)16-10-6-5-9-15(16)17/h2-12H,13H2,1H3,(H,23,24)
InChIKeyUEQMOTFCYWICHK-UHFFFAOYSA-N
XLogP4.58
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(Z)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
CID 9887303
3-(Naphthalen-2-yl)benzoic acid
CID 2760150
SR11254
CID 9887304
4-[3-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 44275156
4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 9886137
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[[(E)-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10137005
4-{(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[(E)-propoxyimino]-methyl}-benzoic acid
CID 10294841
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10523774
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226
4-[[(E)-2-Amino-ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 20707149

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid?
The IUPAC name of 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid (CID 58105359) is 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid is CC1(c2ccccc2)CC(c2ccc(C(=O)O)c3ccccc23)=NO1.
What is the InChIKey of 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid?
The InChIKey is UEQMOTFCYWICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-21(14-7-3-2-4-8-14)13-19(22-25-21)17-11-12-18(20(23)24)16-10-6-5-9-15(16)17/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid?
4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 58105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).