1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate

C40H45N3O10 — CID 157187134

IUPAC1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate
SMILESC.CC(=O)c1ccc(CO)cc1.COC(=O)/C(C#N)=C(/C)c1ccc(CO)cc1.COC(=O)/C(C#N)=C(\C)c1ccc(CO)cc1.[C-]#[N+]CC(=O)OC
InChIInChI=1S/2C13H13NO3.C9H10O2.C4H5NO2.CH4/c2*1-9(12(7-14)13(16)17-2)11-5-3-10(8-15)4-6-11;1-7(11)9-4-2-8(6-10)3-5-9;1-5-3-4(6)7-2;/h2*3-6,15H,8H2,1-2H3;2-5,10H,6H2,1H3;3H2,2H3;1H4/b12-9+;12-9-;;;
InChIKeyAPGGLPJJQCBSKR-VOZJLHDVSA-N
MW727.81 g/mol
LogP5.39
Rot. Bonds9

About 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate

1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate (PubChem CID 157187134) has the molecular formula C40H45N3O10 and a molecular weight of 727.81 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate
PubChem CID157187134
Molecular FormulaC40H45N3O10
Molecular Weight727.81 g/mol
Exact Mass727.31
IUPAC Name1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate
SMILESC.CC(=O)c1ccc(CO)cc1.COC(=O)/C(C#N)=C(/C)c1ccc(CO)cc1.COC(=O)/C(C#N)=C(\C)c1ccc(CO)cc1.[C-]#[N+]CC(=O)OC
InChIInChI=1S/2C13H13NO3.C9H10O2.C4H5NO2.CH4/c2*1-9(12(7-14)13(16)17-2)11-5-3-10(8-15)4-6-11;1-7(11)9-4-2-8(6-10)3-5-9;1-5-3-4(6)7-2;/h2*3-6,15H,8H2,1-2H3;2-5,10H,6H2,1H3;3H2,2H3;1H4/b12-9+;12-9-;;;
InChIKeyAPGGLPJJQCBSKR-VOZJLHDVSA-N
XLogP5.39
TPSA208.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.81
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate (CID 157187134) is 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate is C.CC(=O)c1ccc(CO)cc1.COC(=O)/C(C#N)=C(/C)c1ccc(CO)cc1.COC(=O)/C(C#N)=C(\C)c1ccc(CO)cc1.[C-]#[N+]CC(=O)OC.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate?
The InChIKey is APGGLPJJQCBSKR-VOZJLHDVSA-N. The full InChI is InChI=1S/2C13H13NO3.C9H10O2.C4H5NO2.CH4/c2*1-9(12(7-14)13(16)17-2)11-5-3-10(8-15)4-6-11;1-7(11)9-4-2-8(6-10)3-5-9;1-5-3-4(6)7-2;/h2*3-6,15H,8H2,1-2H3;2-5,10H,6H2,1H3;3H2,2H3;1H4/b12-9+;12-9-;;;.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate?
1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate has a molecular weight of 727.81 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate is sourced from PubChem (CID 157187134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).