2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile

C23H20N2O2 — CID 163037453

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
SMILESCC1(C)CCc2cc(C=C(C#N)C(C#N)=Cc3ccc(O)cc3)ccc2O1
InChIInChI=1S/C23H20N2O2/c1-23(2)10-9-18-12-17(5-8-22(18)27-23)13-20(15-25)19(14-24)11-16-3-6-21(26)7-4-16/h3-8,11-13,26H,9-10H2,1-2H3
InChIKeyRTNSFMANFMBMKP-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.01
Rot. Bonds3

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile (PubChem CID 163037453) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
PubChem CID163037453
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
SMILESCC1(C)CCc2cc(C=C(C#N)C(C#N)=Cc3ccc(O)cc3)ccc2O1
InChIInChI=1S/C23H20N2O2/c1-23(2)10-9-18-12-17(5-8-22(18)27-23)13-20(15-25)19(14-24)11-16-3-6-21(26)7-4-16/h3-8,11-13,26H,9-10H2,1-2H3
InChIKeyRTNSFMANFMBMKP-UHFFFAOYSA-N
XLogP5.01
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile (CID 163037453) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile is CC1(C)CCc2cc(C=C(C#N)C(C#N)=Cc3ccc(O)cc3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
The InChIKey is RTNSFMANFMBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-23(2)10-9-18-12-17(5-8-22(18)27-23)13-20(15-25)19(14-24)11-16-3-6-21(26)7-4-16/h3-8,11-13,26H,9-10H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile has a molecular weight of 356.43 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile is sourced from PubChem (CID 163037453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).