ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal

C20H29NO2 — CID 143342370

IUPACethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal
SMILESCC.CC.CCc1ccc2c(c1)N(/C(C=O)=C/C(C)=O)CC=C2
InChIInChI=1S/C16H17NO2.2C2H6/c1-3-13-6-7-14-5-4-8-17(16(14)10-13)15(11-18)9-12(2)19;2*1-2/h4-7,9-11H,3,8H2,1-2H3;2*1-2H3/b15-9+;;
InChIKeyWKZAIXOXXIYRRI-CBNWXSEKSA-N
MW315.46 g/mol
LogP4.81
Rot. Bonds4

About ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal

ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal (PubChem CID 143342370) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal.

Molecular Properties

Compound Nameethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal
PubChem CID143342370
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nameethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal
SMILESCC.CC.CCc1ccc2c(c1)N(/C(C=O)=C/C(C)=O)CC=C2
InChIInChI=1S/C16H17NO2.2C2H6/c1-3-13-6-7-14-5-4-8-17(16(14)10-13)15(11-18)9-12(2)19;2*1-2/h4-7,9-11H,3,8H2,1-2H3;2*1-2H3/b15-9+;;
InChIKeyWKZAIXOXXIYRRI-CBNWXSEKSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-ethyl-2H-chromene
CID 171509534
2-(5-ethyl-1-methyl-2,3-dihydroindol-3-yl)acetic acid
CID 82276720
(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
CID 143588155
1-(6-ethylnaphthalen-2-yl)ethanone
CID 23046884
(Z)-5-amino-4-(3,6-diethyl-3-methyl-2H-indol-1-yl)pent-4-ene-2,3-dione;ethane
CID 143342381
ethyl 1-methyl-2H-quinoline-6-carboxylate
CID 57350988
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
(1Z)-1-(5-ethyl-1-benzofuran-3-ylidene)propan-2-one
CID 143395834
6-ethyl-2H-thiochromene 1,1-dioxide
CID 70801776
(Z)-5-amino-4-(3,6-diethyl-3-methyl-2H-indol-1-yl)pent-4-ene-2,3-dione
CID 143342382
ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone
CID 176692915
6-ethyl-4-oxo-2,3-dihydroquinoline-1-carboxylic acid
CID 91060102

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal?
The IUPAC name of ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal (CID 143342370) is ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal.
What is the SMILES notation for ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal?
The canonical SMILES for ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal is CC.CC.CCc1ccc2c(c1)N(/C(C=O)=C/C(C)=O)CC=C2.
What is the InChIKey of ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal?
The InChIKey is WKZAIXOXXIYRRI-CBNWXSEKSA-N. The full InChI is InChI=1S/C16H17NO2.2C2H6/c1-3-13-6-7-14-5-4-8-17(16(14)10-13)15(11-18)9-12(2)19;2*1-2/h4-7,9-11H,3,8H2,1-2H3;2*1-2H3/b15-9+;;.
What are the key properties of ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal?
ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal has a molecular weight of 315.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-(7-ethyl-2H-quinolin-1-yl)-4-oxopent-2-enal is sourced from PubChem (CID 143342370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).