1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid

C19H19NO4 — CID 118001632

IUPAC1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid
SMILESC=C/C=C(\C=C/COC)Cn1c(=O)c(C(=O)O)cc2ccccc21
InChIInChI=1S/C19H19NO4/c1-3-7-14(8-6-11-24-2)13-20-17-10-5-4-9-15(17)12-16(18(20)21)19(22)23/h3-10,12H,1,11,13H2,2H3,(H,22,23)/b8-6-,14-7+
InChIKeyPPIAGZMDMYBYBN-VGVFFUEXSA-N
MW325.36 g/mol
LogP3.01
Rot. Bonds7

About 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid

1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid (PubChem CID 118001632) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid
PubChem CID118001632
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid
SMILESC=C/C=C(\C=C/COC)Cn1c(=O)c(C(=O)O)cc2ccccc21
InChIInChI=1S/C19H19NO4/c1-3-7-14(8-6-11-24-2)13-20-17-10-5-4-9-15(17)12-16(18(20)21)19(22)23/h3-10,12H,1,11,13H2,2H3,(H,22,23)/b8-6-,14-7+
InChIKeyPPIAGZMDMYBYBN-VGVFFUEXSA-N
XLogP3.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-benzyl-2-oxoquinoline-3-carboxylic acid
CID 22754333
1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylic acid
CID 142731680
1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid
CID 142731743
1-[2-(5-methylsulfanyl-2,3-dihydro-1H-inden-2-yl)ethyl]-2-oxoquinoline-3-carboxylic acid
CID 142731855
3-(methoxymethyl)naphthalene-2-carboxylic acid
CID 132596930
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
1-(4-ethylbenzoyl)-2-oxoquinoline-3-carboxylic acid
CID 142731690
(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate
CID 143163540
3-prop-2-enoylnaphthalene-2-carboxylic acid
CID 152710041
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
CID 80546121

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid (CID 118001632) is 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid is C=C/C=C(\C=C/COC)Cn1c(=O)c(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid?
The InChIKey is PPIAGZMDMYBYBN-VGVFFUEXSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-7-14(8-6-11-24-2)13-20-17-10-5-4-9-15(17)12-16(18(20)21)19(22)23/h3-10,12H,1,11,13H2,2H3,(H,22,23)/b8-6-,14-7+.
What are the key properties of 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid?
1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienyl]-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118001632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).