3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide

C25H22N2O3 — CID 175887990

IUPAC3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCC1(C)C=Cc2cc(C=CC(=O)Nc3ccc(O)cc3)cc(-c3cccnc3)c2O1
InChIInChI=1S/C25H22N2O3/c1-25(2)12-11-18-14-17(5-10-23(29)27-20-6-8-21(28)9-7-20)15-22(24(18)30-25)19-4-3-13-26-16-19/h3-16,28H,1-2H3,(H,27,29)
InChIKeyXVWRUYJGUKKIKH-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.29
Rot. Bonds4

About 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide

3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 175887990) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID175887990
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCC1(C)C=Cc2cc(C=CC(=O)Nc3ccc(O)cc3)cc(-c3cccnc3)c2O1
InChIInChI=1S/C25H22N2O3/c1-25(2)12-11-18-14-17(5-10-23(29)27-20-6-8-21(28)9-7-20)15-22(24(18)30-25)19-4-3-13-26-16-19/h3-16,28H,1-2H3,(H,27,29)
InChIKeyXVWRUYJGUKKIKH-UHFFFAOYSA-N
XLogP5.29
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-[8-(4-fluorophenyl)-2,2-dimethylchromen-6-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 168864595
(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864587
(E)-N-(4-methoxyphenyl)-3-[8-(3-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864585
(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864594
(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 168864607
3-(2-bromo-4-pyridinyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 171151926
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
(E)-N-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 51092375
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
N-[4-[(4-methyl-3-pyridinyl)sulfonyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 123684252
2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43358291
(E)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 71301684

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide (CID 175887990) is 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide is CC1(C)C=Cc2cc(C=CC(=O)Nc3ccc(O)cc3)cc(-c3cccnc3)c2O1.
What is the InChIKey of 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is XVWRUYJGUKKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)12-11-18-14-17(5-10-23(29)27-20-6-8-21(28)9-7-20)15-22(24(18)30-25)19-4-3-13-26-16-19/h3-16,28H,1-2H3,(H,27,29).
What are the key properties of 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide?
3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 398.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 175887990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).