ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate

C14H15NO3 — CID 100944476

IUPACethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
SMILES[C-]#[N+]/C(=C/COCc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H15NO3/c1-3-18-14(16)13(15-2)9-10-17-11-12-7-5-4-6-8-12/h4-9H,3,10-11H2,1H3/b13-9+
InChIKeyNAKYLABQJZJUCA-UKTHLTGXSA-N
MW245.28 g/mol
LogP2.57
Rot. Bonds6

About ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate

ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate (PubChem CID 100944476) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
PubChem CID100944476
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
SMILES[C-]#[N+]/C(=C/COCc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H15NO3/c1-3-18-14(16)13(15-2)9-10-17-11-12-7-5-4-6-8-12/h4-9H,3,10-11H2,1H3/b13-9+
InChIKeyNAKYLABQJZJUCA-UKTHLTGXSA-N
XLogP2.57
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-isocyano-4-phenoxybut-2-enoate
CID 100944477
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
CID 10404397
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate
CID 24799011
propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
CID 11361881
ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
CID 90826355
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate?
The IUPAC name of ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate (CID 100944476) is ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate is [C-]#[N+]/C(=C/COCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate?
The InChIKey is NAKYLABQJZJUCA-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14(16)13(15-2)9-10-17-11-12-7-5-4-6-8-12/h4-9H,3,10-11H2,1H3/b13-9+.
What are the key properties of ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate?
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate is sourced from PubChem (CID 100944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).