butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid

C24H28F2N2O8 — CID 70388034

IUPACbutane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid
SMILESCCCC.CCN(c1ccc(F)c(-c2ccncc2)c1F)C(OC(=O)CC(=O)O)OC(=O)CC(=O)O
InChIInChI=1S/C20H18F2N2O8.C4H10/c1-2-24(20(31-16(29)9-14(25)26)32-17(30)10-15(27)28)13-4-3-12(21)18(19(13)22)11-5-7-23-8-6-11;1-3-4-2/h3-8,20H,2,9-10H2,1H3,(H,25,26)(H,27,28);3-4H2,1-2H3
InChIKeyXRTOKILUNOTKHJ-UHFFFAOYSA-N
MW510.49 g/mol
LogP3.98
Rot. Bonds11

About butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid

butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid (PubChem CID 70388034) has the molecular formula C24H28F2N2O8 and a molecular weight of 510.49 g/mol. Its IUPAC name is butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Namebutane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid
PubChem CID70388034
Molecular FormulaC24H28F2N2O8
Molecular Weight510.49 g/mol
Exact Mass510.18
IUPAC Namebutane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid
SMILESCCCC.CCN(c1ccc(F)c(-c2ccncc2)c1F)C(OC(=O)CC(=O)O)OC(=O)CC(=O)O
InChIInChI=1S/C20H18F2N2O8.C4H10/c1-2-24(20(31-16(29)9-14(25)26)32-17(30)10-15(27)28)13-4-3-12(21)18(19(13)22)11-5-7-23-8-6-11;1-3-4-2/h3-8,20H,2,9-10H2,1H3,(H,25,26)(H,27,28);3-4H2,1-2H3
InChIKeyXRTOKILUNOTKHJ-UHFFFAOYSA-N
XLogP3.98
TPSA143.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid?
The IUPAC name of butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid (CID 70388034) is butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid?
The canonical SMILES for butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid is CCCC.CCN(c1ccc(F)c(-c2ccncc2)c1F)C(OC(=O)CC(=O)O)OC(=O)CC(=O)O.
What is the InChIKey of butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid?
The InChIKey is XRTOKILUNOTKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O8.C4H10/c1-2-24(20(31-16(29)9-14(25)26)32-17(30)10-15(27)28)13-4-3-12(21)18(19(13)22)11-5-7-23-8-6-11;1-3-4-2/h3-8,20H,2,9-10H2,1H3,(H,25,26)(H,27,28);3-4H2,1-2H3.
What are the key properties of butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid?
butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid has a molecular weight of 510.49 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-[(2-carboxyacetyl)oxy-(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 70388034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).