(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide

C26H22FNO3 — CID 168864595

IUPAC(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCC1(C)C=Cc2cc(/C=C/C(=O)Nc3ccc(O)cc3)cc(-c3ccc(F)cc3)c2O1
InChIInChI=1S/C26H22FNO3/c1-26(2)14-13-19-15-17(3-12-24(30)28-21-8-10-22(29)11-9-21)16-23(25(19)31-26)18-4-6-20(27)7-5-18/h3-16,29H,1-2H3,(H,28,30)/b12-3+
InChIKeyZMFRULAJNGVVRB-KGVSQERTSA-N
MW415.46 g/mol
LogP6.03
Rot. Bonds4

About (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 168864595) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID168864595
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCC1(C)C=Cc2cc(/C=C/C(=O)Nc3ccc(O)cc3)cc(-c3ccc(F)cc3)c2O1
InChIInChI=1S/C26H22FNO3/c1-26(2)14-13-19-15-17(3-12-24(30)28-21-8-10-22(29)11-9-21)16-23(25(19)31-26)18-4-6-20(27)7-5-18/h3-16,29H,1-2H3,(H,28,30)/b12-3+
InChIKeyZMFRULAJNGVVRB-KGVSQERTSA-N
XLogP6.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864587
3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 175887990
(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864594
(E)-N-(4-methoxyphenyl)-3-[8-(3-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864585
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
(E)-N-(1,3-dioxoisoindol-5-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 17172115
(E)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide
CID 5356642
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
(E)-3-(4-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175849

Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 168864595) is (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide is CC1(C)C=Cc2cc(/C=C/C(=O)Nc3ccc(O)cc3)cc(-c3ccc(F)cc3)c2O1.
What is the InChIKey of (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is ZMFRULAJNGVVRB-KGVSQERTSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-26(2)14-13-19-15-17(3-12-24(30)28-21-8-10-22(29)11-9-21)16-23(25(19)31-26)18-4-6-20(27)7-5-18/h3-16,29H,1-2H3,(H,28,30)/b12-3+.
What are the key properties of (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 415.46 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 168864595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).