diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate

C18H24O7 — CID 177384775

IUPACdiethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
SMILESCCOC(=O)C/C(=C/c1cc(OC)c(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C18H24O7/c1-6-24-16(19)11-13(18(20)25-7-2)8-12-9-14(21-3)17(23-5)15(10-12)22-4/h8-10H,6-7,11H2,1-5H3/b13-8-
InChIKeyVAYPGYLHQZSMPC-JYRVWZFOSA-N
MW352.38 g/mol
LogP2.61
Rot. Bonds9

About diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate

diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate (PubChem CID 177384775) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate.

Molecular Properties

Compound Namediethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
PubChem CID177384775
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namediethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
SMILESCCOC(=O)C/C(=C/c1cc(OC)c(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C18H24O7/c1-6-24-16(19)11-13(18(20)25-7-2)8-12-9-14(21-3)17(23-5)15(10-12)22-4/h8-10H,6-7,11H2,1-5H3/b13-8-
InChIKeyVAYPGYLHQZSMPC-JYRVWZFOSA-N
XLogP2.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
CID 139765807
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041
1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 11467908
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
The IUPAC name of diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate (CID 177384775) is diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate.
What is the SMILES notation for diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
The canonical SMILES for diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate is CCOC(=O)C/C(=C/c1cc(OC)c(OC)c(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
The InChIKey is VAYPGYLHQZSMPC-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H24O7/c1-6-24-16(19)11-13(18(20)25-7-2)8-12-9-14(21-3)17(23-5)15(10-12)22-4/h8-10H,6-7,11H2,1-5H3/b13-8-.
What are the key properties of diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate has a molecular weight of 352.38 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate is sourced from PubChem (CID 177384775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).