ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

C20H27NO5 — CID 143454776

IUPACethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC.CC(C)n1cc(C(=O)O)c(=O)c2cc(C/C=C/OCCO)ccc21
InChIInChI=1S/C18H21NO5.C2H6/c1-12(2)19-11-15(18(22)23)17(21)14-10-13(5-6-16(14)19)4-3-8-24-9-7-20;1-2/h3,5-6,8,10-12,20H,4,7,9H2,1-2H3,(H,22,23);1-2H3/b8-3+;
InChIKeyFKBUIBXTKCNAHO-DCDCITSCSA-N
MW361.44 g/mol
LogP3.37
Rot. Bonds7

About ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 143454776) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Nameethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
PubChem CID143454776
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC.CC(C)n1cc(C(=O)O)c(=O)c2cc(C/C=C/OCCO)ccc21
InChIInChI=1S/C18H21NO5.C2H6/c1-12(2)19-11-15(18(22)23)17(21)14-10-13(5-6-16(14)19)4-3-8-24-9-7-20;1-2/h3,5-6,8,10-12,20H,4,7,9H2,1-2H3,(H,22,23);1-2H3/b8-3+;
InChIKeyFKBUIBXTKCNAHO-DCDCITSCSA-N
XLogP3.37
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 143454777
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
CID 59864149
6-[5-(2-hydroxyethoxy)pentyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 143454772
4-oxo-1-propan-2-yl-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 82250463
7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 53346320
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
1-(dimethylamino)-6-[4-(3-hydroxypropoxy)butyl]-4-oxoquinoline-3-carboxylic acid
CID 71193577
6-fluoro-1-(2-hydroxyethoxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 15928670
6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 142486664
1-cyclopropyl-6-[(E)-3-(2-hydroxyethoxy)prop-1-enyl]-4-oxoquinoline-3-carboxylic acid
CID 59864145
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate
CID 175495702

Frequently Asked Questions

What is the IUPAC name of ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (CID 143454776) is ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is CC.CC(C)n1cc(C(=O)O)c(=O)c2cc(C/C=C/OCCO)ccc21.
What is the InChIKey of ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is FKBUIBXTKCNAHO-DCDCITSCSA-N. The full InChI is InChI=1S/C18H21NO5.C2H6/c1-12(2)19-11-15(18(22)23)17(21)14-10-13(5-6-16(14)19)4-3-8-24-9-7-20;1-2/h3,5-6,8,10-12,20H,4,7,9H2,1-2H3,(H,22,23);1-2H3/b8-3+;.
What are the key properties of ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(E)-3-(2-hydroxyethoxy)prop-2-enyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 143454776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).