2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide

C18H19NO7 — CID 20835256

IUPAC2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
SMILESCOc1ccc(/C(=C\c2cc(OC)c(OC)cc2[NH+]([O-])O)C(=O)O)cc1
InChIInChI=1S/C18H19NO7/c1-24-13-6-4-11(5-7-13)14(18(20)21)8-12-9-16(25-2)17(26-3)10-15(12)19(22)23/h4-10,19,22H,1-3H3,(H,20,21)/b14-8+
InChIKeyKCNQBOPOYRARKM-RIYZIHGNSA-N
MW361.35 g/mol
LogP1.74
Rot. Bonds7

About 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide

2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide (PubChem CID 20835256) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
PubChem CID20835256
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
SMILESCOc1ccc(/C(=C\c2cc(OC)c(OC)cc2[NH+]([O-])O)C(=O)O)cc1
InChIInChI=1S/C18H19NO7/c1-24-13-6-4-11(5-7-13)14(18(20)21)8-12-9-16(25-2)17(26-3)10-15(12)19(22)23/h4-10,19,22H,1-3H3,(H,20,21)/b14-8+
InChIKeyKCNQBOPOYRARKM-RIYZIHGNSA-N
XLogP1.74
TPSA112.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-amino-4-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 146079155
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
(Z)-3-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83956182
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
(Z)-2-(4-methoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20985032
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20988799
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20984861
(Z)-2-(4-methoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 22682833
(E)-2-(4-methoxyphenyl)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoic acid
CID 162357081

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
The IUPAC name of 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide (CID 20835256) is 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide.
What is the SMILES notation for 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
The canonical SMILES for 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide is COc1ccc(/C(=C\c2cc(OC)c(OC)cc2[NH+]([O-])O)C(=O)O)cc1.
What is the InChIKey of 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
The InChIKey is KCNQBOPOYRARKM-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H19NO7/c1-24-13-6-4-11(5-7-13)14(18(20)21)8-12-9-16(25-2)17(26-3)10-15(12)19(22)23/h4-10,19,22H,1-3H3,(H,20,21)/b14-8+.
What are the key properties of 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide has a molecular weight of 361.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide is sourced from PubChem (CID 20835256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).