ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate

C14H15NO4 — CID 153300294

IUPACethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(CO)c(CO)c1)C(=O)OCC
InChIInChI=1S/C14H15NO4/c1-3-19-14(18)13(15-2)7-10-4-5-11(8-16)12(6-10)9-17/h4-7,16-17H,3,8-9H2,1H3/b13-7-
InChIKeySMEXXQCWUFPOOO-QPEQYQDCSA-N
MW261.28 g/mol
LogP1.49
Rot. Bonds5

About ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate

ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate (PubChem CID 153300294) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate
PubChem CID153300294
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(CO)c(CO)c1)C(=O)OCC
InChIInChI=1S/C14H15NO4/c1-3-19-14(18)13(15-2)7-10-4-5-11(8-16)12(6-10)9-17/h4-7,16-17H,3,8-9H2,1H3/b13-7-
InChIKeySMEXXQCWUFPOOO-QPEQYQDCSA-N
XLogP1.49
TPSA71.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.49
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

ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
diethyl 2-isocyanobut-2-enedioate
CID 59075433
ethyl (E)-2-isocyano-4-phenoxybut-2-enoate
CID 100944477
[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate
CID 153243882
butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate
CID 163453288
ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate
CID 123969468
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476
methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
CID 170565579
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 123211704
2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 76604049
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate (CID 153300294) is ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1ccc(CO)c(CO)c1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate?
The InChIKey is SMEXXQCWUFPOOO-QPEQYQDCSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-19-14(18)13(15-2)7-10-4-5-11(8-16)12(6-10)9-17/h4-7,16-17H,3,8-9H2,1H3/b13-7-.
What are the key properties of ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate?
ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 153300294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).