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

C29H28ClN3O4 — CID 11489232

IUPACmethyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
SMILESCOC(=O)C(Cc1ccc(OCc2cnn(-c3ccc(Cl)cc3)c2)cc1)/C(C)=N/OCc1ccccc1
InChIInChI=1S/C29H28ClN3O4/c1-21(32-37-20-23-6-4-3-5-7-23)28(29(34)35-2)16-22-8-14-27(15-9-22)36-19-24-17-31-33(18-24)26-12-10-25(30)11-13-26/h3-15,17-18,28H,16,19-20H2,1-2H3/b32-21+
InChIKeyWHBNNSUOXSRVJO-RUMWWMSVSA-N
MW518.01 g/mol
LogP6.03
Rot. Bonds11

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

methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate (PubChem CID 11489232) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate.

Molecular Properties

Compound Namemethyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
PubChem CID11489232
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Namemethyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
SMILESCOC(=O)C(Cc1ccc(OCc2cnn(-c3ccc(Cl)cc3)c2)cc1)/C(C)=N/OCc1ccccc1
InChIInChI=1S/C29H28ClN3O4/c1-21(32-37-20-23-6-4-3-5-7-23)28(29(34)35-2)16-22-8-14-27(15-9-22)36-19-24-17-31-33(18-24)26-12-10-25(30)11-13-26/h3-15,17-18,28H,16,19-20H2,1-2H3/b32-21+
InChIKeyWHBNNSUOXSRVJO-RUMWWMSVSA-N
XLogP6.03
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 56.03
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'}

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Related Compounds

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
methyl 2-methyl-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate
CID 72773895
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
CID 11420299
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
4-[(4-methylphenoxy)methyl]-1-phenylpyrazole
CID 60710496
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
The IUPAC name of methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate (CID 11489232) is methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate.
What is the SMILES notation for methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
The canonical SMILES for methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate is COC(=O)C(Cc1ccc(OCc2cnn(-c3ccc(Cl)cc3)c2)cc1)/C(C)=N/OCc1ccccc1.
What is the InChIKey of methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
The InChIKey is WHBNNSUOXSRVJO-RUMWWMSVSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-21(32-37-20-23-6-4-3-5-7-23)28(29(34)35-2)16-22-8-14-27(15-9-22)36-19-24-17-31-33(18-24)26-12-10-25(30)11-13-26/h3-15,17-18,28H,16,19-20H2,1-2H3/b32-21+.
What are the key properties of methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate?
methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate has a molecular weight of 518.01 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-2-[[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoate is sourced from PubChem (CID 11489232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).