2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid

C19H21NO6 — CID 67539134

IUPAC2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1cc(=O)n(CC2OCCO2)c2cc(OC)ccc12)C(=O)O
InChIInChI=1S/C19H21NO6/c1-3-12(19(22)23)8-13-9-17(21)20(11-18-25-6-7-26-18)16-10-14(24-2)4-5-15(13)16/h4-5,8-10,18H,3,6-7,11H2,1-2H3,(H,22,23)
InChIKeyVQNHTMWBVWXGIT-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.26
Rot. Bonds6

About 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid

2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid (PubChem CID 67539134) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid
PubChem CID67539134
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1cc(=O)n(CC2OCCO2)c2cc(OC)ccc12)C(=O)O
InChIInChI=1S/C19H21NO6/c1-3-12(19(22)23)8-13-9-17(21)20(11-18-25-6-7-26-18)16-10-14(24-2)4-5-15(13)16/h4-5,8-10,18H,3,6-7,11H2,1-2H3,(H,22,23)
InChIKeyVQNHTMWBVWXGIT-UHFFFAOYSA-N
XLogP2.26
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid (CID 67539134) is 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid is CCC(=Cc1cc(=O)n(CC2OCCO2)c2cc(OC)ccc12)C(=O)O.
What is the InChIKey of 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid?
The InChIKey is VQNHTMWBVWXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-12(19(22)23)8-13-9-17(21)20(11-18-25-6-7-26-18)16-10-14(24-2)4-5-15(13)16/h4-5,8-10,18H,3,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid?
2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-2-oxoquinolin-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 67539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).