6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide

C18H22ClNO4 — CID 54688616

IUPAC6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide
SMILESCCCCCCCCNC(=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H22ClNO4/c1-2-3-4-5-6-7-10-20-17(22)15-16(21)13-11-12(19)8-9-14(13)24-18(15)23/h8-9,11,21H,2-7,10H2,1H3,(H,20,22)
InChIKeyUARRCHVWPWIRML-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.24
Rot. Bonds8

About 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide

6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide (PubChem CID 54688616) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide
PubChem CID54688616
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide
SMILESCCCCCCCCNC(=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H22ClNO4/c1-2-3-4-5-6-7-10-20-17(22)15-16(21)13-11-12(19)8-9-14(13)24-18(15)23/h8-9,11,21H,2-7,10H2,1H3,(H,20,22)
InChIKeyUARRCHVWPWIRML-UHFFFAOYSA-N
XLogP4.24
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide (CID 54688616) is 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide is CCCCCCCCNC(=O)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide?
The InChIKey is UARRCHVWPWIRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-2-3-4-5-6-7-10-20-17(22)15-16(21)13-11-12(19)8-9-14(13)24-18(15)23/h8-9,11,21H,2-7,10H2,1H3,(H,20,22).
What are the key properties of 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide?
6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-N-octyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 54688616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).