methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate

C19H13NO4 — CID 3291845

IUPACmethyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
SMILESCOC(=O)C(C#N)=C1C=C(c2ccccc2)Oc2ccc(O)cc21
InChIInChI=1S/C19H13NO4/c1-23-19(22)16(11-20)14-10-18(12-5-3-2-4-6-12)24-17-8-7-13(21)9-15(14)17/h2-10,21H,1H3
InChIKeyADGUNTQFLWEWCG-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.28
Rot. Bonds2

About methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate

methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate (PubChem CID 3291845) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
PubChem CID3291845
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Namemethyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
SMILESCOC(=O)C(C#N)=C1C=C(c2ccccc2)Oc2ccc(O)cc21
InChIInChI=1S/C19H13NO4/c1-23-19(22)16(11-20)14-10-18(12-5-3-2-4-6-12)24-17-8-7-13(21)9-15(14)17/h2-10,21H,1H3
InChIKeyADGUNTQFLWEWCG-UHFFFAOYSA-N
XLogP3.28
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
CID 3690007
methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
CID 13021980
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
CID 22978657
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile
CID 4133106
(2E)-2-(7-methoxy-2-phenylchromen-4-ylidene)-1,2-diphenylethanone
CID 134868316
(2E)-1,2-diphenyl-2-(2-phenylchromen-4-ylidene)ethanone
CID 134868144
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate
CID 102278607
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
4-hydroxy-2-phenylbenzonitrile
CID 66882443

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate?
The IUPAC name of methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate (CID 3291845) is methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate.
What is the SMILES notation for methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate?
The canonical SMILES for methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate is COC(=O)C(C#N)=C1C=C(c2ccccc2)Oc2ccc(O)cc21.
What is the InChIKey of methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate?
The InChIKey is ADGUNTQFLWEWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-23-19(22)16(11-20)14-10-18(12-5-3-2-4-6-12)24-17-8-7-13(21)9-15(14)17/h2-10,21H,1H3.
What are the key properties of methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate?
methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate has a molecular weight of 319.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate is sourced from PubChem (CID 3291845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).