[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate

C16H19NO4 — CID 153177035

IUPAC[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\Cc2cc(OCCC(C)C)ccc2C1=O
InChIInChI=1S/C16H19NO4/c1-10(2)6-7-20-13-4-5-14-12(8-13)9-15(16(14)19)17-21-11(3)18/h4-5,8,10H,6-7,9H2,1-3H3/b17-15+
InChIKeyWFJYKMHUQUPWHW-BMRADRMJSA-N
MW289.33 g/mol
LogP2.77
Rot. Bonds5

About [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate

[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate (PubChem CID 153177035) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
PubChem CID153177035
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\Cc2cc(OCCC(C)C)ccc2C1=O
InChIInChI=1S/C16H19NO4/c1-10(2)6-7-20-13-4-5-14-12(8-13)9-15(16(14)19)17-21-11(3)18/h4-5,8,10H,6-7,9H2,1-3H3/b17-15+
InChIKeyWFJYKMHUQUPWHW-BMRADRMJSA-N
XLogP2.77
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate
CID 146879565
1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
CID 58276078
(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
CID 172932814
2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
CID 151914028
[(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate
CID 76738695
1-[2-ethyl-4-(3-methylbutoxy)phenyl]-2-methylpropan-1-one
CID 168997277
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
6-(4-oxopentoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 62033294
2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid
CID 112509249
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate
CID 1115369

Frequently Asked Questions

What is the IUPAC name of [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate (CID 153177035) is [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate is CC(=O)O/N=C1\Cc2cc(OCCC(C)C)ccc2C1=O.
What is the InChIKey of [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate?
The InChIKey is WFJYKMHUQUPWHW-BMRADRMJSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(2)6-7-20-13-4-5-14-12(8-13)9-15(16(14)19)17-21-11(3)18/h4-5,8,10H,6-7,9H2,1-3H3/b17-15+.
What are the key properties of [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate?
[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate has a molecular weight of 289.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate is sourced from PubChem (CID 153177035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).