ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate

C24H22O4 — CID 21237113

IUPACethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(C)=O
InChIInChI=1S/C24H22O4/c1-3-27-24(26)21(17(2)25)15-22-20-12-8-7-11-19(20)13-14-23(22)28-16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3/b21-15-
InChIKeyYMFCMKUSPQPHNF-QNGOZBTKSA-N
MW374.44 g/mol
LogP4.95
Rot. Bonds7

About ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate

ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate (PubChem CID 21237113) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
PubChem CID21237113
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Nameethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(C)=O
InChIInChI=1S/C24H22O4/c1-3-27-24(26)21(17(2)25)15-22-20-12-8-7-11-19(20)13-14-23(22)28-16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3/b21-15-
InChIKeyYMFCMKUSPQPHNF-QNGOZBTKSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237084
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237079
N-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 807879
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
CID 139765807
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
4-[(1-formylnaphthalen-2-yl)oxymethyl]-N,N-dimethylbenzamide
CID 134036287
(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
CID 6001143
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 2311731

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate?
The IUPAC name of ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate (CID 21237113) is ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate.
What is the SMILES notation for ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate?
The canonical SMILES for ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate is CCOC(=O)/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate?
The InChIKey is YMFCMKUSPQPHNF-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H22O4/c1-3-27-24(26)21(17(2)25)15-22-20-12-8-7-11-19(20)13-14-23(22)28-16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3/b21-15-.
What are the key properties of ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate?
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate has a molecular weight of 374.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate is sourced from PubChem (CID 21237113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).