(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid

C16H16N2O4 — CID 82445988

IUPAC(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
SMILESCCCOc1cccc(-c2cc(/C=C/C(=O)O)c(=O)[nH]n2)c1
InChIInChI=1S/C16H16N2O4/c1-2-8-22-13-5-3-4-11(9-13)14-10-12(6-7-15(19)20)16(21)18-17-14/h3-7,9-10H,2,8H2,1H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyJECNLUJFONTPCU-VOTSOKGWSA-N
MW300.31 g/mol
LogP2.32
Rot. Bonds6

About (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid

(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid (PubChem CID 82445988) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
PubChem CID82445988
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
SMILESCCCOc1cccc(-c2cc(/C=C/C(=O)O)c(=O)[nH]n2)c1
InChIInChI=1S/C16H16N2O4/c1-2-8-22-13-5-3-4-11(9-13)14-10-12(6-7-15(19)20)16(21)18-17-14/h3-7,9-10H,2,8H2,1H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyJECNLUJFONTPCU-VOTSOKGWSA-N
XLogP2.32
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
(E)-3-[2-oxo-6-(4-propoxyphenyl)-1H-pyridin-3-yl]prop-2-enoic acid
CID 82517806
2-methyl-3-oxo-6-(3-propoxyphenyl)pyridazine-4-carbaldehyde
CID 82444237
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79325384
4-(chloromethyl)-2-methyl-6-(3-propoxyphenyl)pyridazin-3-one
CID 82444242
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82518392
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
CID 82446055

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid (CID 82445988) is (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid is CCCOc1cccc(-c2cc(/C=C/C(=O)O)c(=O)[nH]n2)c1.
What is the InChIKey of (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid?
The InChIKey is JECNLUJFONTPCU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-8-22-13-5-3-4-11(9-13)14-10-12(6-7-15(19)20)16(21)18-17-14/h3-7,9-10H,2,8H2,1H3,(H,18,21)(H,19,20)/b7-6+.
What are the key properties of (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid?
(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82445988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).