N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C22H22FN3O3 — CID 5139170

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C22H22FN3O3/c1-4-29-21-12-16(5-10-20(21)27)13-24-25-22(28)19-11-14(2)26(15(19)3)18-8-6-17(23)7-9-18/h5-13,27H,4H2,1-3H3,(H,25,28)
InChIKeyKMRZQVQQCMUBDG-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.10
Rot. Bonds6

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 5139170) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID5139170
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C22H22FN3O3/c1-4-29-21-12-16(5-10-20(21)27)13-24-25-22(28)19-11-14(2)26(15(19)3)18-8-6-17(23)7-9-18/h5-13,27H,4H2,1-3H3,(H,25,28)
InChIKeyKMRZQVQQCMUBDG-UHFFFAOYSA-N
XLogP4.10
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 5139170) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is CCOc1cc(C=NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KMRZQVQQCMUBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-4-29-21-12-16(5-10-20(21)27)13-24-25-22(28)19-11-14(2)26(15(19)3)18-8-6-17(23)7-9-18/h5-13,27H,4H2,1-3H3,(H,25,28).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 5139170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).