ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate

C17H16O3 — CID 138982000

IUPACethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)=c1ccccc1=CO
InChIInChI=1S/C17H16O3/c1-2-20-17(19)16(13-8-4-3-5-9-13)15-11-7-6-10-14(15)12-18/h3-12,18H,2H2,1H3
InChIKeyBKTLLNBJEQRRER-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.74
Rot. Bonds3

About ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate

ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate (PubChem CID 138982000) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate
PubChem CID138982000
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)=c1ccccc1=CO
InChIInChI=1S/C17H16O3/c1-2-20-17(19)16(13-8-4-3-5-9-13)15-11-7-6-10-14(15)12-18/h3-12,18H,2H2,1H3
InChIKeyBKTLLNBJEQRRER-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate
CID 11544593
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate?
The IUPAC name of ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate (CID 138982000) is ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate?
The canonical SMILES for ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate is CCOC(=O)C(c1ccccc1)=c1ccccc1=CO.
What is the InChIKey of ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate?
The InChIKey is BKTLLNBJEQRRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-20-17(19)16(13-8-4-3-5-9-13)15-11-7-6-10-14(15)12-18/h3-12,18H,2H2,1H3.
What are the key properties of ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate?
ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate has a molecular weight of 268.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ylidene]-2-phenylacetate is sourced from PubChem (CID 138982000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).