2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate

C22H16N2O4 — CID 155655950

IUPAC2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2Oc2cc(OCCOC(=O)C(=C)C)ccc21
InChIInChI=1S/C22H16N2O4/c1-14(2)22(25)27-11-10-26-15-8-9-17-20(12-15)28-19-7-5-4-6-16(19)21(17)18(13-23)24-3/h4-9,12H,1,10-11H2,2H3/b21-18+
InChIKeyBPWKEPICDRRUJE-DYTRJAOYSA-N
MW372.38 g/mol
LogP4.49
Rot. Bonds5

About 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate

2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 155655950) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID155655950
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2Oc2cc(OCCOC(=O)C(=C)C)ccc21
InChIInChI=1S/C22H16N2O4/c1-14(2)22(25)27-11-10-26-15-8-9-17-20(12-15)28-19-7-5-4-6-16(19)21(17)18(13-23)24-3/h4-9,12H,1,10-11H2,2H3/b21-18+
InChIKeyBPWKEPICDRRUJE-DYTRJAOYSA-N
XLogP4.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 159248506
3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile
CID 140827109
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087

Frequently Asked Questions

What is the IUPAC name of 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate (CID 155655950) is 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate is [C-]#[N+]/C(C#N)=C1\c2ccccc2Oc2cc(OCCOC(=O)C(=C)C)ccc21.
What is the InChIKey of 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is BPWKEPICDRRUJE-DYTRJAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-14(2)22(25)27-11-10-26-15-8-9-17-20(12-15)28-19-7-5-4-6-16(19)21(17)18(13-23)24-3/h4-9,12H,1,10-11H2,2H3/b21-18+.
What are the key properties of 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate?
2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 372.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155655950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).