(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid

C12H11NO5 — CID 58747243

IUPAC(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1cc(OC)c(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H11NO5/c1-13-8(12(15)16)4-7-5-9(17-2)11(14)10(6-7)18-3/h4-6,14H,2-3H3,(H,15,16)/b8-4-
InChIKeyZINDDPLTHFORTM-YWEYNIOJSA-N
MW249.22 g/mol
LogP1.75
Rot. Bonds4

About (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid

(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid (PubChem CID 58747243) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid
PubChem CID58747243
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1cc(OC)c(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H11NO5/c1-13-8(12(15)16)4-7-5-9(17-2)11(14)10(6-7)18-3/h4-6,14H,2-3H3,(H,15,16)/b8-4-
InChIKeyZINDDPLTHFORTM-YWEYNIOJSA-N
XLogP1.75
TPSA80.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950818
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123132176
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethenyl]-2,6-dimethoxyphenol
CID 10164403
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
2-hydroxy-3-methoxy-5-[(E)-prop-1-enyl]benzoic acid
CID 84819506

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid (CID 58747243) is (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1cc(OC)c(O)c(OC)c1)C(=O)O.
What is the InChIKey of (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid?
The InChIKey is ZINDDPLTHFORTM-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H11NO5/c1-13-8(12(15)16)4-7-5-9(17-2)11(14)10(6-7)18-3/h4-6,14H,2-3H3,(H,15,16)/b8-4-.
What are the key properties of (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid?
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 58747243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).