methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate

C20H19NO5 — CID 177296719

IUPACmethyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate
SMILES[C-]#[N+]c1ccc(OCc2ccc(C)c(O/C(=C\CO)C(=O)OC)c2)cc1
InChIInChI=1S/C20H19NO5/c1-14-4-5-15(13-25-17-8-6-16(21-2)7-9-17)12-19(14)26-18(10-11-22)20(23)24-3/h4-10,12,22H,11,13H2,1,3H3/b18-10-
InChIKeyAUJZMGZJTXSAFX-ZDLGFXPLSA-N
MW353.37 g/mol
LogP3.55
Rot. Bonds7

About methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate

methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate (PubChem CID 177296719) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate
PubChem CID177296719
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate
SMILES[C-]#[N+]c1ccc(OCc2ccc(C)c(O/C(=C\CO)C(=O)OC)c2)cc1
InChIInChI=1S/C20H19NO5/c1-14-4-5-15(13-25-17-8-6-16(21-2)7-9-17)12-19(14)26-18(10-11-22)20(23)24-3/h4-10,12,22H,11,13H2,1,3H3/b18-10-
InChIKeyAUJZMGZJTXSAFX-ZDLGFXPLSA-N
XLogP3.55
TPSA69.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate with MolForge

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Related Compounds

methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate
CID 173287399
methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate
CID 70257408
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
(5-ethyl-2-methylphenyl) 4-ethoxybenzoate
CID 836922
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106794086
methyl 3-methoxy-2-[2-methyl-5-(4-methylphenyl)phenoxy]prop-2-enoate
CID 139879842
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973174
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate?
The IUPAC name of methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate (CID 177296719) is methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate?
The canonical SMILES for methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate is [C-]#[N+]c1ccc(OCc2ccc(C)c(O/C(=C\CO)C(=O)OC)c2)cc1.
What is the InChIKey of methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate?
The InChIKey is AUJZMGZJTXSAFX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H19NO5/c1-14-4-5-15(13-25-17-8-6-16(21-2)7-9-17)12-19(14)26-18(10-11-22)20(23)24-3/h4-10,12,22H,11,13H2,1,3H3/b18-10-.
What are the key properties of methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate?
methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate is sourced from PubChem (CID 177296719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).