(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid

C29H29N3O4 — CID 11420299

IUPAC(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
SMILESC/C(=N\OCc1ccccc1)C(Cc1ccc(OCc2cnn(-c3ccccc3)c2C)cc1)C(=O)O
InChIInChI=1S/C29H29N3O4/c1-21(31-36-19-24-9-5-3-6-10-24)28(29(33)34)17-23-13-15-27(16-14-23)35-20-25-18-30-32(22(25)2)26-11-7-4-8-12-26/h3-16,18,28H,17,19-20H2,1-2H3,(H,33,34)/b31-21+
InChIKeyGOTLOFDPJXWETB-NJZRLIGZSA-N
MW483.57 g/mol
LogP5.60
Rot. Bonds11

About (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid

(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid (PubChem CID 11420299) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid.

Molecular Properties

Compound Name(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
PubChem CID11420299
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
SMILESC/C(=N\OCc1ccccc1)C(Cc1ccc(OCc2cnn(-c3ccccc3)c2C)cc1)C(=O)O
InChIInChI=1S/C29H29N3O4/c1-21(31-36-19-24-9-5-3-6-10-24)28(29(33)34)17-23-13-15-27(16-14-23)35-20-25-18-30-32(22(25)2)26-11-7-4-8-12-26/h3-16,18,28H,17,19-20H2,1-2H3,(H,33,34)/b31-21+
InChIKeyGOTLOFDPJXWETB-NJZRLIGZSA-N
XLogP5.60
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.60
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid?
The IUPAC name of (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid (CID 11420299) is (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid.
What is the SMILES notation for (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid?
The canonical SMILES for (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid is C/C(=N\OCc1ccccc1)C(Cc1ccc(OCc2cnn(-c3ccccc3)c2C)cc1)C(=O)O.
What is the InChIKey of (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid?
The InChIKey is GOTLOFDPJXWETB-NJZRLIGZSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-21(31-36-19-24-9-5-3-6-10-24)28(29(33)34)17-23-13-15-27(16-14-23)35-20-25-18-30-32(22(25)2)26-11-7-4-8-12-26/h3-16,18,28H,17,19-20H2,1-2H3,(H,33,34)/b31-21+.
What are the key properties of (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid?
(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid is sourced from PubChem (CID 11420299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).