4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid

C19H19ClFNO5 — CID 171848975

IUPAC4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC2CCC2)c(Cl)c1F)C1(C(=O)O)CCOCC1
InChIInChI=1S/C19H19ClFNO5/c1-2-15(23)22(19(18(24)25)8-10-26-11-9-19)13-6-7-14(16(20)17(13)21)27-12-4-3-5-12/h1,6-7,12H,3-5,8-11H2,(H,24,25)
InChIKeyKEQHFHRVAJPVDR-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.01
Rot. Bonds5

About 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid

4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid (PubChem CID 171848975) has the molecular formula C19H19ClFNO5 and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid
PubChem CID171848975
Molecular FormulaC19H19ClFNO5
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC2CCC2)c(Cl)c1F)C1(C(=O)O)CCOCC1
InChIInChI=1S/C19H19ClFNO5/c1-2-15(23)22(19(18(24)25)8-10-26-11-9-19)13-6-7-14(16(20)17(13)21)27-12-4-3-5-12/h1,6-7,12H,3-5,8-11H2,(H,24,25)
InChIKeyKEQHFHRVAJPVDR-UHFFFAOYSA-N
XLogP3.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid (CID 171848975) is 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid is C#CC(=O)N(c1ccc(OC2CCC2)c(Cl)c1F)C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid?
The InChIKey is KEQHFHRVAJPVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO5/c1-2-15(23)22(19(18(24)25)8-10-26-11-9-19)13-6-7-14(16(20)17(13)21)27-12-4-3-5-12/h1,6-7,12H,3-5,8-11H2,(H,24,25).
What are the key properties of 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid?
4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid has a molecular weight of 395.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 171848975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).