diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate

C39H40O9 — CID 159281106

IUPACdiethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1cccc(OCc2ccccc2)c1.CCOC(=O)C(=O)C(C(=O)OCC)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22O6.C18H18O3/c1-3-25-20(23)18(19(22)21(24)26-4-2)16-11-8-12-17(13-16)27-14-15-9-6-5-7-10-15;1-3-20-18(19)14(2)16-10-7-11-17(12-16)21-13-15-8-5-4-6-9-15/h5-13,18H,3-4,14H2,1-2H3;4-12H,2-3,13H2,1H3
InChIKeyKYXUPJDCWFZHGN-UHFFFAOYSA-N
MW652.74 g/mol
LogP6.89
Rot. Bonds15

About diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate

diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 159281106) has the molecular formula C39H40O9 and a molecular weight of 652.74 g/mol. Its IUPAC name is diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namediethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
PubChem CID159281106
Molecular FormulaC39H40O9
Molecular Weight652.74 g/mol
Exact Mass652.27
IUPAC Namediethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1cccc(OCc2ccccc2)c1.CCOC(=O)C(=O)C(C(=O)OCC)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22O6.C18H18O3/c1-3-25-20(23)18(19(22)21(24)26-4-2)16-11-8-12-17(13-16)27-14-15-9-6-5-7-10-15;1-3-20-18(19)14(2)16-10-7-11-17(12-16)21-13-15-8-5-4-6-9-15/h5-13,18H,3-4,14H2,1-2H3;4-12H,2-3,13H2,1H3
InChIKeyKYXUPJDCWFZHGN-UHFFFAOYSA-N
XLogP6.89
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate
CID 139830136
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594

Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate (CID 159281106) is diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate is C=C(C(=O)OCC)c1cccc(OCc2ccccc2)c1.CCOC(=O)C(=O)C(C(=O)OCC)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is KYXUPJDCWFZHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6.C18H18O3/c1-3-25-20(23)18(19(22)21(24)26-4-2)16-11-8-12-17(13-16)27-14-15-9-6-5-7-10-15;1-3-20-18(19)14(2)16-10-7-11-17(12-16)21-13-15-8-5-4-6-9-15/h5-13,18H,3-4,14H2,1-2H3;4-12H,2-3,13H2,1H3.
What are the key properties of diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate?
diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 652.74 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-3-(3-phenylmethoxyphenyl)butanedioate;ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 159281106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).