2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid

C23H25FN2O4 — CID 129080423

IUPAC2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1cc(-c2cc(F)ccc2NC(CC=C=O)COCC)ccn1
InChIInChI=1S/C23H25FN2O4/c1-3-6-19(23(28)29)22-13-16(10-11-25-22)20-14-17(24)8-9-21(20)26-18(7-5-12-27)15-30-4-2/h3,5,8-11,13-14,18-19,26H,1,4,6-7,15H2,2H3,(H,28,29)
InChIKeyHINYDSHBOOIKLM-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.23
Rot. Bonds12

About 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid

2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid (PubChem CID 129080423) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid
PubChem CID129080423
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1cc(-c2cc(F)ccc2NC(CC=C=O)COCC)ccn1
InChIInChI=1S/C23H25FN2O4/c1-3-6-19(23(28)29)22-13-16(10-11-25-22)20-14-17(24)8-9-21(20)26-18(7-5-12-27)15-30-4-2/h3,5,8-11,13-14,18-19,26H,1,4,6-7,15H2,2H3,(H,28,29)
InChIKeyHINYDSHBOOIKLM-UHFFFAOYSA-N
XLogP4.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid?
The IUPAC name of 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid (CID 129080423) is 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid.
What is the SMILES notation for 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid?
The canonical SMILES for 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid is C=CCC(C(=O)O)c1cc(-c2cc(F)ccc2NC(CC=C=O)COCC)ccn1.
What is the InChIKey of 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid?
The InChIKey is HINYDSHBOOIKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-3-6-19(23(28)29)22-13-16(10-11-25-22)20-14-17(24)8-9-21(20)26-18(7-5-12-27)15-30-4-2/h3,5,8-11,13-14,18-19,26H,1,4,6-7,15H2,2H3,(H,28,29).
What are the key properties of 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid?
2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid has a molecular weight of 412.46 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid is sourced from PubChem (CID 129080423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).