4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid

C29H27NO3 — CID 54582409

IUPAC4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C4=NOC(c5ccc(C(=O)O)cc5)C4)ccc32)cc1
InChIInChI=1S/C29H27NO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-22(12-13-24(23)25)26-17-27(33-30-26)20-8-10-21(11-9-20)28(31)32/h4-14,16,27H,15,17H2,1-3H3,(H,31,32)
InChIKeyHMEUJWHCAZDZME-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.67
Rot. Bonds4

About 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid (PubChem CID 54582409) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
PubChem CID54582409
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C4=NOC(c5ccc(C(=O)O)cc5)C4)ccc32)cc1
InChIInChI=1S/C29H27NO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-22(12-13-24(23)25)26-17-27(33-30-26)20-8-10-21(11-9-20)28(31)32/h4-14,16,27H,15,17H2,1-3H3,(H,31,32)
InChIKeyHMEUJWHCAZDZME-UHFFFAOYSA-N
XLogP6.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid with MolForge

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Related Compounds

Bms453
CID 9875424
Bms184394
CID 445575
6-[Hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
CID 4469124
CD666
CID 10090192
6-[(Z)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
CID 9887303
4-[4-[(Z)-N-Ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid
CID 165363624
6-[(R)-hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
CID 10834157
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid (CID 54582409) is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc(C4=NOC(c5ccc(C(=O)O)cc5)C4)ccc32)cc1.
What is the InChIKey of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is HMEUJWHCAZDZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-22(12-13-24(23)25)26-17-27(33-30-26)20-8-10-21(11-9-20)28(31)32/h4-14,16,27H,15,17H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 54582409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).