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

C27H24FN3O4 — CID 142695180

IUPAC1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)O)c1)c1cccc(Oc2ccccn2)c1
InChIInChI=1S/C27H24FN3O4/c1-2-34-30-25(20-6-5-7-23(15-20)35-26-8-3-4-13-29-26)18-31-16-21(24(17-31)27(32)33)14-19-9-11-22(28)12-10-19/h3-13,15-17H,2,14,18H2,1H3,(H,32,33)/b30-25+
InChIKeyCDCCDCDXGXXIDH-QCWLDUFUSA-N
MW473.50 g/mol
LogP5.54
Rot. Bonds10

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

1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 142695180) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID142695180
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)O)c1)c1cccc(Oc2ccccn2)c1
InChIInChI=1S/C27H24FN3O4/c1-2-34-30-25(20-6-5-7-23(15-20)35-26-8-3-4-13-29-26)18-31-16-21(24(17-31)27(32)33)14-19-9-11-22(28)12-10-19/h3-13,15-17H,2,14,18H2,1H3,(H,32,33)/b30-25+
InChIKeyCDCCDCDXGXXIDH-QCWLDUFUSA-N
XLogP5.54
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.54
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 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid (CID 142695180) is 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid is CCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)O)c1)c1cccc(Oc2ccccn2)c1.
What is the InChIKey of 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is CDCCDCDXGXXIDH-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-2-34-30-25(20-6-5-7-23(15-20)35-26-8-3-4-13-29-26)18-31-16-21(24(17-31)27(32)33)14-19-9-11-22(28)12-10-19/h3-13,15-17H,2,14,18H2,1H3,(H,32,33)/b30-25+.
What are the key properties of 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 142695180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).