6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide

C17H17Cl2NO3 — CID 7366904

IUPAC6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C17H17Cl2NO3/c1-9-4-2-3-5-14(9)20-16(21)12-7-10-6-11(18)8-13(19)15(10)23-17(12)22/h6-9,14H,2-5H2,1H3,(H,20,21)/t9-,14+/m0/s1
InChIKeyFUUNVOCTAHPMPJ-LKFCYVNXSA-N
MW354.23 g/mol
LogP4.41
Rot. Bonds2

About 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide

6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide (PubChem CID 7366904) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide
PubChem CID7366904
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C17H17Cl2NO3/c1-9-4-2-3-5-14(9)20-16(21)12-7-10-6-11(18)8-13(19)15(10)23-17(12)22/h6-9,14H,2-5H2,1H3,(H,20,21)/t9-,14+/m0/s1
InChIKeyFUUNVOCTAHPMPJ-LKFCYVNXSA-N
XLogP4.41
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 694726
(6,8-dichloro-2-oxochromen-3-yl)-N-(2-methoxyethyl)carboxamide
CID 2909035
6,8-Dichloro-3-(morpholine-4-carbonyl)-chromen-2-one
CID 649652
6,8-Dichloro-3-(2,6-dimethyl-morpholine-4-carbonyl)-chromen-2-one
CID 653775
6,8-dichloro-N-(2-hydroxyethyl)-2-oxo-2H-chromene-3-carboxamide
CID 2294455
6,8-dichloro-N-[2-(4-morpholinyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1143463
6,8-dichloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
CID 127042487
Butyl (6,8-dichloro-2-oxo-2H-chromen-3-yl)carbonylcarbamate
CID 357387
6,8-Dichloro-3-(piperidine-1-carbonyl)chromen-2-one
CID 849949
(6-chloro-2-oxochromen-3-yl)-N-(2-cyclohex-1-enylethyl)carboxamide
CID 976554
6,8-dichloro-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 4072346
6-chloro-N-cyclopropyl-2-oxo-2H-chromene-3-carboxamide
CID 6462691

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide (CID 7366904) is 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide is C[C@H]1CCCC[C@H]1NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide?
The InChIKey is FUUNVOCTAHPMPJ-LKFCYVNXSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-9-4-2-3-5-14(9)20-16(21)12-7-10-6-11(18)8-13(19)15(10)23-17(12)22/h6-9,14H,2-5H2,1H3,(H,20,21)/t9-,14+/m0/s1.
What are the key properties of 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide?
6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[(1R,2S)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7366904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).