methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate

C14H13NO3 — CID 170501649

IUPACmethyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c(=O)cc[nH]c2c1
InChIInChI=1S/C14H13NO3/c1-18-14(17)4-2-3-10-5-6-11-12(9-10)15-8-7-13(11)16/h2-3,5-9H,4H2,1H3,(H,15,16)
InChIKeyQJTHKTVKCFSHTD-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.10
Rot. Bonds3

About methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate

methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate (PubChem CID 170501649) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate
PubChem CID170501649
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c(=O)cc[nH]c2c1
InChIInChI=1S/C14H13NO3/c1-18-14(17)4-2-3-10-5-6-11-12(9-10)15-8-7-13(11)16/h2-3,5-9H,4H2,1H3,(H,15,16)
InChIKeyQJTHKTVKCFSHTD-UHFFFAOYSA-N
XLogP2.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate?
The IUPAC name of methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate (CID 170501649) is methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate?
The canonical SMILES for methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate is COC(=O)CC=Cc1ccc2c(=O)cc[nH]c2c1.
What is the InChIKey of methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate?
The InChIKey is QJTHKTVKCFSHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-18-14(17)4-2-3-10-5-6-11-12(9-10)15-8-7-13(11)16/h2-3,5-9H,4H2,1H3,(H,15,16).
What are the key properties of methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate?
methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate has a molecular weight of 243.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate is sourced from PubChem (CID 170501649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).