(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile

C22H23NO4 — CID 11853153

IUPAC(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
SMILESCC(C)c1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(C(C)C)c1O
InChIInChI=1S/C22H23NO4/c1-12(2)17-8-14(9-18(13(3)4)22(17)27)7-16(11-23)21(26)15-5-6-19(24)20(25)10-15/h5-10,12-13,24-25,27H,1-4H3/b16-7+
InChIKeyQWYDEMBTGBPOFY-FRKPEAEDSA-N
MW365.43 g/mol
LogP4.84
Rot. Bonds5

About (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile

(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 11853153) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
PubChem CID11853153
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
SMILESCC(C)c1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(C(C)C)c1O
InChIInChI=1S/C22H23NO4/c1-12(2)17-8-14(9-18(13(3)4)22(17)27)7-16(11-23)21(26)15-5-6-19(24)20(25)10-15/h5-10,12-13,24-25,27H,1-4H3/b16-7+
InChIKeyQWYDEMBTGBPOFY-FRKPEAEDSA-N
XLogP4.84
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-2-[(E)-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenyl]sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 10186353
(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 59226919
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate
CID 18185611
(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 21159221
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
CID 137173877
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile (CID 11853153) is (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile is CC(C)c1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(C(C)C)c1O.
What is the InChIKey of (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The InChIKey is QWYDEMBTGBPOFY-FRKPEAEDSA-N. The full InChI is InChI=1S/C22H23NO4/c1-12(2)17-8-14(9-18(13(3)4)22(17)27)7-16(11-23)21(26)15-5-6-19(24)20(25)10-15/h5-10,12-13,24-25,27H,1-4H3/b16-7+.
What are the key properties of (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 365.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 11853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).