acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate

C30H35NO8 — CID 159455381

IUPACacetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate
SMILESCC(=O)O.CCC1(CC)CC(=O)c2cc(OC=O)ccc2O1.[C-]#[N+]c1ccc2c(c1)C(=O)CC(CC)(CC)O2
InChIInChI=1S/C14H15NO2.C14H16O4.C2H4O2/c1-4-14(5-2)9-12(16)11-8-10(15-3)6-7-13(11)17-14;1-3-14(4-2)8-12(16)11-7-10(17-9-15)5-6-13(11)18-14;1-2(3)4/h6-8H,4-5,9H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;1H3,(H,3,4)
InChIKeyIIMJRQNKSSPBNM-UHFFFAOYSA-N
MW537.61 g/mol
LogP6.60
Rot. Bonds6

About acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate

acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate (PubChem CID 159455381) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate.

Molecular Properties

Compound Nameacetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate
PubChem CID159455381
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Nameacetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate
SMILESCC(=O)O.CCC1(CC)CC(=O)c2cc(OC=O)ccc2O1.[C-]#[N+]c1ccc2c(c1)C(=O)CC(CC)(CC)O2
InChIInChI=1S/C14H15NO2.C14H16O4.C2H4O2/c1-4-14(5-2)9-12(16)11-8-10(15-3)6-7-13(11)17-14;1-3-14(4-2)8-12(16)11-7-10(17-9-15)5-6-13(11)18-14;1-2(3)4/h6-8H,4-5,9H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;1H3,(H,3,4)
InChIKeyIIMJRQNKSSPBNM-UHFFFAOYSA-N
XLogP6.60
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
CID 168858191
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
2-(6-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 82019251
2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one;(2,2-dimethyl-4-oxo-3H-chromen-6-yl) formate;N'-hydroxyethanimidamide
CID 160853770
4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
CID 170027347
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916
(2R)-2-(difluoromethyl)-2-hydroxy-6-methoxy-3H-chromen-4-one
CID 871802

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate?
The IUPAC name of acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate (CID 159455381) is acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate.
What is the SMILES notation for acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate?
The canonical SMILES for acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate is CC(=O)O.CCC1(CC)CC(=O)c2cc(OC=O)ccc2O1.[C-]#[N+]c1ccc2c(c1)C(=O)CC(CC)(CC)O2.
What is the InChIKey of acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate?
The InChIKey is IIMJRQNKSSPBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C14H16O4.C2H4O2/c1-4-14(5-2)9-12(16)11-8-10(15-3)6-7-13(11)17-14;1-3-14(4-2)8-12(16)11-7-10(17-9-15)5-6-13(11)18-14;1-2(3)4/h6-8H,4-5,9H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate?
acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate has a molecular weight of 537.61 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate is sourced from PubChem (CID 159455381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).