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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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).