ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate

C18H18N2O3 — CID 54249326

IUPACethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate
SMILES[C-]#[N+]C(=CC=CC=C1Oc2ccccc2N1CC)C(=O)OCC
InChIInChI=1S/C18H18N2O3/c1-4-20-15-11-7-8-12-16(15)23-17(20)13-9-6-10-14(19-3)18(21)22-5-2/h6-13H,4-5H2,1-2H3
InChIKeyQVPUTBPAXGBVJP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.67
Rot. Bonds5

About ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate

ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate (PubChem CID 54249326) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate
PubChem CID54249326
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate
SMILES[C-]#[N+]C(=CC=CC=C1Oc2ccccc2N1CC)C(=O)OCC
InChIInChI=1S/C18H18N2O3/c1-4-20-15-11-7-8-12-16(15)23-17(20)13-9-6-10-14(19-3)18(21)22-5-2/h6-13H,4-5H2,1-2H3
InChIKeyQVPUTBPAXGBVJP-UHFFFAOYSA-N
XLogP3.67
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
CID 177435875
tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate
CID 10554169
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole
CID 58274158
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 768647
ethyl (E)-2-isocyano-4-phenoxybut-2-enoate
CID 100944477
[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
CID 123589774
5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
CID 163966077
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate?
The IUPAC name of ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate (CID 54249326) is ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate.
What is the SMILES notation for ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate?
The canonical SMILES for ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate is [C-]#[N+]C(=CC=CC=C1Oc2ccccc2N1CC)C(=O)OCC.
What is the InChIKey of ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate?
The InChIKey is QVPUTBPAXGBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-20-15-11-7-8-12-16(15)23-17(20)13-9-6-10-14(19-3)18(21)22-5-2/h6-13H,4-5H2,1-2H3.
What are the key properties of ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate?
ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate has a molecular weight of 310.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate is sourced from PubChem (CID 54249326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).