ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate

C24H28O5S — CID 58634018

IUPACethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(OC)c(C(SC)C(=O)OCc2ccccc2)c1)CC
InChIInChI=1S/C24H28O5S/c1-5-19(23(25)28-6-2)14-18-12-13-21(27-3)20(15-18)22(30-4)24(26)29-16-17-10-8-7-9-11-17/h7-15,22H,5-6,16H2,1-4H3
InChIKeyKFWDJQDMIHIESI-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.20
Rot. Bonds10

About ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate

ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate (PubChem CID 58634018) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate
PubChem CID58634018
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Nameethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(OC)c(C(SC)C(=O)OCc2ccccc2)c1)CC
InChIInChI=1S/C24H28O5S/c1-5-19(23(25)28-6-2)14-18-12-13-21(27-3)20(15-18)22(30-4)24(26)29-16-17-10-8-7-9-11-17/h7-15,22H,5-6,16H2,1-4H3
InChIKeyKFWDJQDMIHIESI-UHFFFAOYSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate with MolForge

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Related Compounds

benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
CID 11059107
benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 11111439
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 91112068
ethyl (2E)-2-(9H-fluoren-2-ylmethylidene)butanoate
CID 124637634
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate?
The IUPAC name of ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate (CID 58634018) is ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate?
The canonical SMILES for ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate is CCOC(=O)C(=Cc1ccc(OC)c(C(SC)C(=O)OCc2ccccc2)c1)CC.
What is the InChIKey of ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate?
The InChIKey is KFWDJQDMIHIESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5S/c1-5-19(23(25)28-6-2)14-18-12-13-21(27-3)20(15-18)22(30-4)24(26)29-16-17-10-8-7-9-11-17/h7-15,22H,5-6,16H2,1-4H3.
What are the key properties of ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate?
ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate has a molecular weight of 428.55 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 58634018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).