2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid

C29H28N2O5 — CID 173278465

IUPAC2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(CON=C(CC(C)C(=O)O)c2ccccc2)c1
InChIInChI=1S/C29H28N2O5/c1-20(29(32)33)16-26(23-11-5-3-6-12-23)31-35-18-22-10-9-15-25(17-22)34-19-27-21(2)36-28(30-27)24-13-7-4-8-14-24/h3-15,17,20H,16,18-19H2,1-2H3,(H,32,33)
InChIKeyQDVBOMVOCHWQQR-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.26
Rot. Bonds11

About 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid

2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid (PubChem CID 173278465) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
PubChem CID173278465
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(CON=C(CC(C)C(=O)O)c2ccccc2)c1
InChIInChI=1S/C29H28N2O5/c1-20(29(32)33)16-26(23-11-5-3-6-12-23)31-35-18-22-10-9-15-25(17-22)34-19-27-21(2)36-28(30-27)24-13-7-4-8-14-24/h3-15,17,20H,16,18-19H2,1-2H3,(H,32,33)
InChIKeyQDVBOMVOCHWQQR-UHFFFAOYSA-N
XLogP6.26
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
(7E)-7-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-7-phenylheptanoic acid
CID 11060312
8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoic acid
CID 54356396
(6E)-6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-6-phenylhexanoate
CID 22344559
(2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-phenylacetic acid
CID 11059278
2-[2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884245
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
(6Z)-2,2-dimethyl-6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-6-phenylhexanoic acid
CID 86589849
ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate
CID 11092886
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]propanoic acid
CID 10992528
(2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoic acid
CID 86589768
ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-(3-phenoxyphenyl)acetate
CID 10940719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid (CID 173278465) is 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid is Cc1oc(-c2ccccc2)nc1COc1cccc(CON=C(CC(C)C(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
The InChIKey is QDVBOMVOCHWQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-20(29(32)33)16-26(23-11-5-3-6-12-23)31-35-18-22-10-9-15-25(17-22)34-19-27-21(2)36-28(30-27)24-13-7-4-8-14-24/h3-15,17,20H,16,18-19H2,1-2H3,(H,32,33).
What are the key properties of 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid has a molecular weight of 484.55 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 173278465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).