[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate

C22H24O8 — CID 101215077

IUPAC[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC)c1
InChIInChI=1S/C22H24O8/c1-4-13(2)12-29-20(25)8-6-14-5-7-18(19(9-14)28-3)30-22(27)15-10-16(23)21(26)17(24)11-15/h5-11,13,23-24,26H,4,12H2,1-3H3/b8-6+
InChIKeyVVTVIKQTYPOFIH-SOFGYWHQSA-N
MW416.43 g/mol
LogP3.63
Rot. Bonds8

About [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate

[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 101215077) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate
PubChem CID101215077
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC)c1
InChIInChI=1S/C22H24O8/c1-4-13(2)12-29-20(25)8-6-14-5-7-18(19(9-14)28-3)30-22(27)15-10-16(23)21(26)17(24)11-15/h5-11,13,23-24,26H,4,12H2,1-3H3/b8-6+
InChIKeyVVTVIKQTYPOFIH-SOFGYWHQSA-N
XLogP3.63
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate 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

(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
CID 174896594
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163020945
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
[(2S)-2-methylbutyl] 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 2735084

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate (CID 101215077) is [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate is CCC(C)COC(=O)/C=C/c1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is VVTVIKQTYPOFIH-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H24O8/c1-4-13(2)12-29-20(25)8-6-14-5-7-18(19(9-14)28-3)30-22(27)15-10-16(23)21(26)17(24)11-15/h5-11,13,23-24,26H,4,12H2,1-3H3/b8-6+.
What are the key properties of [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate?
[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 416.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 101215077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).