6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide

C18H17Cl2NO3 — CID 4072346

IUPAC6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C18H17Cl2NO3/c19-13-8-12-9-14(18(23)24-16(12)15(20)10-13)17(22)21-7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5-7H2,(H,21,22)
InChIKeyUWLYWHDLDLUENL-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.72
Rot. Bonds4

About 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide

6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 4072346) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID4072346
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C18H17Cl2NO3/c19-13-8-12-9-14(18(23)24-16(12)15(20)10-13)17(22)21-7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5-7H2,(H,21,22)
InChIKeyUWLYWHDLDLUENL-UHFFFAOYSA-N
XLogP4.72
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 4072346) is 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide is O=C(NCCC1=CCCCC1)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is UWLYWHDLDLUENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-13-8-12-9-14(18(23)24-16(12)15(20)10-13)17(22)21-7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5-7H2,(H,21,22).
What are the key properties of 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4072346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).