methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate

C34H39N3O4 — CID 72773895

IUPACmethyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
SMILESCOC(=O)C(C)(Cc1ccc(OCc2cnn(-c3ccc(CC(C)C)cc3)c2)cc1)C(C)=NOCc1ccccc1
InChIInChI=1S/C34H39N3O4/c1-25(2)19-27-11-15-31(16-12-27)37-22-30(21-35-37)23-40-32-17-13-28(14-18-32)20-34(4,33(38)39-5)26(3)36-41-24-29-9-7-6-8-10-29/h6-18,21-22,25H,19-20,23-24H2,1-5H3
InChIKeyKKUQPIHLWZZYOJ-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.96
Rot. Bonds13

About methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate

methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate (PubChem CID 72773895) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
PubChem CID72773895
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Namemethyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
SMILESCOC(=O)C(C)(Cc1ccc(OCc2cnn(-c3ccc(CC(C)C)cc3)c2)cc1)C(C)=NOCc1ccccc1
InChIInChI=1S/C34H39N3O4/c1-25(2)19-27-11-15-31(16-12-27)37-22-30(21-35-37)23-40-32-17-13-28(14-18-32)20-34(4,33(38)39-5)26(3)36-41-24-29-9-7-6-8-10-29/h6-18,21-22,25H,19-20,23-24H2,1-5H3
InChIKeyKKUQPIHLWZZYOJ-UHFFFAOYSA-N
XLogP6.96
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate with MolForge

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Related Compounds

methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
CID 11489232
methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate
CID 11330396
2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid
CID 151043931
4-[(4-methylphenoxy)methyl]-1-phenylpyrazole
CID 60710496
(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
CID 11420299
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
4-[(4-bromophenoxy)methyl]-1-phenylpyrazole
CID 43090504
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
The IUPAC name of methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate (CID 72773895) is methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate.
What is the SMILES notation for methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
The canonical SMILES for methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate is COC(=O)C(C)(Cc1ccc(OCc2cnn(-c3ccc(CC(C)C)cc3)c2)cc1)C(C)=NOCc1ccccc1.
What is the InChIKey of methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
The InChIKey is KKUQPIHLWZZYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-25(2)19-27-11-15-31(16-12-27)37-22-30(21-35-37)23-40-32-17-13-28(14-18-32)20-34(4,33(38)39-5)26(3)36-41-24-29-9-7-6-8-10-29/h6-18,21-22,25H,19-20,23-24H2,1-5H3.
What are the key properties of methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate has a molecular weight of 553.70 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate is sourced from PubChem (CID 72773895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).