ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate

C20H18N2O3 — CID 91545047

IUPACethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate
SMILES[H]/N=C1\Oc2ccc(-c3ccccc3)cc2C(CC(=O)OCC)C1C#N
InChIInChI=1S/C20H18N2O3/c1-2-24-19(23)11-15-16-10-14(13-6-4-3-5-7-13)8-9-18(16)25-20(22)17(15)12-21/h3-10,15,17,22H,2,11H2,1H3/b22-20-
InChIKeyDEKJMNZDIMUZIM-XDOYNYLZSA-N
MW334.38 g/mol
LogP3.90
Rot. Bonds4

About ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate

ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate (PubChem CID 91545047) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate
PubChem CID91545047
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Nameethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate
SMILES[H]/N=C1\Oc2ccc(-c3ccccc3)cc2C(CC(=O)OCC)C1C#N
InChIInChI=1S/C20H18N2O3/c1-2-24-19(23)11-15-16-10-14(13-6-4-3-5-7-13)8-9-18(16)25-20(22)17(15)12-21/h3-10,15,17,22H,2,11H2,1H3/b22-20-
InChIKeyDEKJMNZDIMUZIM-XDOYNYLZSA-N
XLogP3.90
TPSA83.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-cyano-4-phenylphenyl)prop-2-enoate
CID 67461970
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
propan-2-yl 2-amino-4-(2-oxo-2-propan-2-yloxyethyl)-6-phenyl-4H-chromene-3-carboxylate
CID 25074408
ethyl 2-[(4-phenylthiophen-2-yl)methylamino]acetate
CID 54903997
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
CID 91897881
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
CID 102193852
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate?
The IUPAC name of ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate (CID 91545047) is ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate is [H]/N=C1\Oc2ccc(-c3ccccc3)cc2C(CC(=O)OCC)C1C#N.
What is the InChIKey of ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate?
The InChIKey is DEKJMNZDIMUZIM-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-24-19(23)11-15-16-10-14(13-6-4-3-5-7-13)8-9-18(16)25-20(22)17(15)12-21/h3-10,15,17,22H,2,11H2,1H3/b22-20-.
What are the key properties of ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate?
ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate has a molecular weight of 334.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate is sourced from PubChem (CID 91545047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).