6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide

C18H18ClNO3 — CID 976554

IUPAC6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H18ClNO3/c19-14-6-7-16-13(10-14)11-15(18(22)23-16)17(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,20,21)
InChIKeyGUGSPBHFYSBHMD-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.07
Rot. Bonds4

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

6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 976554) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID976554
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H18ClNO3/c19-14-6-7-16-13(10-14)11-15(18(22)23-16)17(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,20,21)
InChIKeyGUGSPBHFYSBHMD-UHFFFAOYSA-N
XLogP4.07
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.07
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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Related Compounds

2-Oxo-N-(phenylmethyl)-2H-1-benzopyran-3-carboxamide
CID 120587
2-oxo-N-(2-phenylethyl)-2H-chromene-3-carboxamide
CID 728535
N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 724217
2H-1-Benzopyran-3-carboxamide, N,N'-1,4-butanediylbis[2-oxo-
CID 3559465
N-isobutyl-2-oxo-2H-chromene-3-carboxamide
CID 823440
N-(4-chlorobenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 694720
N-[2-(3-chlorophenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 694726
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 869121
N-cycloheptyl-2-oxo-2H-chromene-3-carboxamide
CID 898402
N-[2-(4-fluorophenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1244317
6-Chloro-3-(morpholine-4-carbonyl)chromen-2-one
CID 976955
N,N'-1,6-Hexanediylbis(2-oxo-2H-chromene-3-carboxamide)
CID 2054538

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 976554) is 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide is O=C(NCCC1=CCCCC1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is GUGSPBHFYSBHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-14-6-7-16-13(10-14)11-15(18(22)23-16)17(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,20,21).
What are the key properties of 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 976554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).