1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid

C22H21FN2O4 — CID 25145797

IUPAC1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)O)c1)c1cccc(O)c1
InChIInChI=1S/C22H21FN2O4/c1-2-29-24-21(16-4-3-5-19(26)11-16)14-25-12-17(20(13-25)22(27)28)10-15-6-8-18(23)9-7-15/h3-9,11-13,26H,2,10,14H2,1H3,(H,27,28)/b24-21+
InChIKeySPXKCTLAUTWLMR-DARPEHSRSA-N
MW396.42 g/mol
LogP4.06
Rot. Bonds8

About 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid

1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 25145797) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID25145797
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)O)c1)c1cccc(O)c1
InChIInChI=1S/C22H21FN2O4/c1-2-29-24-21(16-4-3-5-19(26)11-16)14-25-12-17(20(13-25)22(27)28)10-15-6-8-18(23)9-7-15/h3-9,11-13,26H,2,10,14H2,1H3,(H,27,28)/b24-21+
InChIKeySPXKCTLAUTWLMR-DARPEHSRSA-N
XLogP4.06
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid (CID 25145797) is 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid is CCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)O)c1)c1cccc(O)c1.
What is the InChIKey of 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is SPXKCTLAUTWLMR-DARPEHSRSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-2-29-24-21(16-4-3-5-19(26)11-16)14-25-12-17(20(13-25)22(27)28)10-15-6-8-18(23)9-7-15/h3-9,11-13,26H,2,10,14H2,1H3,(H,27,28)/b24-21+.
What are the key properties of 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-ethoxyimino-2-(3-hydroxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 25145797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).