2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid

C24H27NO6 — CID 156540031

IUPAC2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid
SMILESCCOc1cc(O)cc(C=Cc2ccc(NC(=O)C(=O)O)c(OC)c2)c1CC=C(C)C
InChIInChI=1S/C24H27NO6/c1-5-31-21-14-18(26)13-17(19(21)10-6-15(2)3)9-7-16-8-11-20(22(12-16)30-4)25-23(27)24(28)29/h6-9,11-14,26H,5,10H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyQMLGCZTUQOPGGJ-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.50
Rot. Bonds8

About 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid

2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid (PubChem CID 156540031) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid
PubChem CID156540031
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid
SMILESCCOc1cc(O)cc(C=Cc2ccc(NC(=O)C(=O)O)c(OC)c2)c1CC=C(C)C
InChIInChI=1S/C24H27NO6/c1-5-31-21-14-18(26)13-17(19(21)10-6-15(2)3)9-7-16-8-11-20(22(12-16)30-4)25-23(27)24(28)29/h6-9,11-14,26H,5,10H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyQMLGCZTUQOPGGJ-UHFFFAOYSA-N
XLogP4.50
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyphenyl]acetamide
CID 156540049
3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol
CID 78078052
3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
CID 156540053
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
CID 160712889
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol
CID 86342922
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid (CID 156540031) is 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid is CCOc1cc(O)cc(C=Cc2ccc(NC(=O)C(=O)O)c(OC)c2)c1CC=C(C)C.
What is the InChIKey of 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid?
The InChIKey is QMLGCZTUQOPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-5-31-21-14-18(26)13-17(19(21)10-6-15(2)3)9-7-16-8-11-20(22(12-16)30-4)25-23(27)24(28)29/h6-9,11-14,26H,5,10H2,1-4H3,(H,25,27)(H,28,29).
What are the key properties of 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid?
2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid has a molecular weight of 425.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid is sourced from PubChem (CID 156540031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).