8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide

C18H23NO4 — CID 118732562

IUPAC8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide
SMILESCCCCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIInChI=1S/C18H23NO4/c1-5-6-10-22-14-9-7-8-12-11-13(17(21)23-15(12)14)16(20)19-18(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyQIROVCLGEMKLDL-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.50
Rot. Bonds5

About 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide

8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide (PubChem CID 118732562) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide
PubChem CID118732562
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide
SMILESCCCCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIInChI=1S/C18H23NO4/c1-5-6-10-22-14-9-7-8-12-11-13(17(21)23-15(12)14)16(20)19-18(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyQIROVCLGEMKLDL-UHFFFAOYSA-N
XLogP3.50
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
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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Related Compounds

8-methoxy-2-oxo-N-(2-phenylethyl)-2H-chromene-3-carboxamide
CID 712647
N-(3-methylpent-1-yn-3-yl)-2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carboxamide
CID 3425553
N-isopropyl-2-oxo-2H-chromene-3-carboxamide
CID 682187
8-Ethoxy-3-(morpholin-4-ylcarbonyl)chromen-2-one
CID 1247427
8-methoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 2146230
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-2-oxo-2H-chromene-3-carboxamide
CID 2235367
3-(1-azocanylcarbonyl)-8-methoxy-2H-chromen-2-one
CID 6471057
3-[(2,6-dimethyl-4-morpholinyl)carbonyl]-8-ethoxy-2H-chromen-2-one
CID 6471808
3-[(2E)-3-(2,3-dimethoxyphenyl)-2-methylprop-2-enoyl]-4,6-dimethylpyridin-2(1H)-one
CID 19617286
8-methoxy-3-[(4-methylpiperidin-1-yl)carbonyl]-2H-chromen-2-one
CID 709816
8-methoxy-N-(4-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 709853
N-(1-benzylpiperidin-4-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 26681594

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide?
The IUPAC name of 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide (CID 118732562) is 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide is CCCCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12.
What is the InChIKey of 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide?
The InChIKey is QIROVCLGEMKLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-6-10-22-14-9-7-8-12-11-13(17(21)23-15(12)14)16(20)19-18(2,3)4/h7-9,11H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide?
8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-tert-butyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 118732562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).