(E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane

C19H22ClNO2 — CID 143383796

IUPAC(E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane
SMILESCC.CCc1ccc2ncc(Cl)cc2c(=O)c1/C=C(\C)CC=O
InChIInChI=1S/C17H16ClNO2.C2H6/c1-3-12-4-5-16-15(9-13(18)10-19-16)17(21)14(12)8-11(2)6-7-20;1-2/h4-5,7-10H,3,6H2,1-2H3;1-2H3/b11-8+;
InChIKeyRSWYESNNCVKXTR-YGCVIUNWSA-N
MW331.84 g/mol
LogP4.83
Rot. Bonds4

About (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane

(E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane (PubChem CID 143383796) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane.

Molecular Properties

Compound Name(E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane
PubChem CID143383796
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name(E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane
SMILESCC.CCc1ccc2ncc(Cl)cc2c(=O)c1/C=C(\C)CC=O
InChIInChI=1S/C17H16ClNO2.C2H6/c1-3-12-4-5-16-15(9-13(18)10-19-16)17(21)14(12)8-11(2)6-7-20;1-2/h4-5,7-10H,3,6H2,1-2H3;1-2H3/b11-8+;
InChIKeyRSWYESNNCVKXTR-YGCVIUNWSA-N
XLogP4.83
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane?
The IUPAC name of (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane (CID 143383796) is (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane.
What is the SMILES notation for (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane?
The canonical SMILES for (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane is CC.CCc1ccc2ncc(Cl)cc2c(=O)c1/C=C(\C)CC=O.
What is the InChIKey of (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane?
The InChIKey is RSWYESNNCVKXTR-YGCVIUNWSA-N. The full InChI is InChI=1S/C17H16ClNO2.C2H6/c1-3-12-4-5-16-15(9-13(18)10-19-16)17(21)14(12)8-11(2)6-7-20;1-2/h4-5,7-10H,3,6H2,1-2H3;1-2H3/b11-8+;.
What are the key properties of (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane?
(E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane has a molecular weight of 331.84 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-7-ethyl-5-oxocyclohepta[b]pyridin-6-yl)-3-methylbut-3-enal;ethane is sourced from PubChem (CID 143383796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).