[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate

C19H25NO4 — CID 146879565

IUPAC[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate
SMILESCCCCCCCCOc1ccc2c(c1)C/C(=N/OC(C)=O)C2=O
InChIInChI=1S/C19H25NO4/c1-3-4-5-6-7-8-11-23-16-9-10-17-15(12-16)13-18(19(17)22)20-24-14(2)21/h9-10,12H,3-8,11,13H2,1-2H3/b20-18-
InChIKeySROCGCWPENDAON-ZZEZOPTASA-N
MW331.41 g/mol
LogP4.08
Rot. Bonds9

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

[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate (PubChem CID 146879565) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate
PubChem CID146879565
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate
SMILESCCCCCCCCOc1ccc2c(c1)C/C(=N/OC(C)=O)C2=O
InChIInChI=1S/C19H25NO4/c1-3-4-5-6-7-8-11-23-16-9-10-17-15(12-16)13-18(19(17)22)20-24-14(2)21/h9-10,12H,3-8,11,13H2,1-2H3/b20-18-
InChIKeySROCGCWPENDAON-ZZEZOPTASA-N
XLogP4.08
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
CID 153177035
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5-[(7-propoxy-9H-fluoren-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 23527521
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
CID 67863723
[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
CID 67864070
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
5-octoxy-1,3-dihydroindol-2-one
CID 143867556

Frequently Asked Questions

What is the IUPAC name of [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate?
The IUPAC name of [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate (CID 146879565) is [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate.
What is the SMILES notation for [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate?
The canonical SMILES for [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate is CCCCCCCCOc1ccc2c(c1)C/C(=N/OC(C)=O)C2=O.
What is the InChIKey of [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate?
The InChIKey is SROCGCWPENDAON-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-4-5-6-7-8-11-23-16-9-10-17-15(12-16)13-18(19(17)22)20-24-14(2)21/h9-10,12H,3-8,11,13H2,1-2H3/b20-18-.
What are the key properties of [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate?
[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate has a molecular weight of 331.41 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate is sourced from PubChem (CID 146879565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).