ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate

C20H18O3 — CID 10447867

IUPACethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1/C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H18O3/c1-3-13(20(22)23-4-2)18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19(18)21/h5-12H,3-4H2,1-2H3/b18-13+
InChIKeyFYXYYXOQAQBTLU-QGOAFFKASA-N
MW306.36 g/mol
LogP4.28
Rot. Bonds3

About ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate

ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate (PubChem CID 10447867) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate
PubChem CID10447867
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Nameethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1/C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H18O3/c1-3-13(20(22)23-4-2)18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19(18)21/h5-12H,3-4H2,1-2H3/b18-13+
InChIKeyFYXYYXOQAQBTLU-QGOAFFKASA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate
CID 54676824
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 2-oxo-2-phenylacetate
CID 15349
10-(2-oxo-1-phenylbutylidene)anthracen-9-one
CID 59672042
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
dibutyl 2-fluoren-9-ylidenepropanedioate
CID 140879625
ethyl 2-phenyliminobutanoate
CID 158237119

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate?
The IUPAC name of ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate (CID 10447867) is ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate.
What is the SMILES notation for ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate?
The canonical SMILES for ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate is CCOC(=O)/C(CC)=C1/C(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate?
The InChIKey is FYXYYXOQAQBTLU-QGOAFFKASA-N. The full InChI is InChI=1S/C20H18O3/c1-3-13(20(22)23-4-2)18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19(18)21/h5-12H,3-4H2,1-2H3/b18-13+.
What are the key properties of ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate?
ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate has a molecular weight of 306.36 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate is sourced from PubChem (CID 10447867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).