(2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone

C23H20N2O4 — CID 19895640

IUPAC(2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone
SMILESCC1(C)CC(c2ccccn2)c2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C23H20N2O4/c1-23(2)14-19(20-5-3-4-12-24-20)18-13-16(8-11-21(18)29-23)22(26)15-6-9-17(10-7-15)25(27)28/h3-13,19H,14H2,1-2H3
InChIKeyHPRZAXPYAVLEQZ-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.91
Rot. Bonds4

About (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone

(2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone (PubChem CID 19895640) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone
PubChem CID19895640
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone
SMILESCC1(C)CC(c2ccccn2)c2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C23H20N2O4/c1-23(2)14-19(20-5-3-4-12-24-20)18-13-16(8-11-21(18)29-23)22(26)15-6-9-17(10-7-15)25(27)28/h3-13,19H,14H2,1-2H3
InChIKeyHPRZAXPYAVLEQZ-UHFFFAOYSA-N
XLogP4.91
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone (CID 19895640) is (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone is CC1(C)CC(c2ccccn2)c2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1.
What is the InChIKey of (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone?
The InChIKey is HPRZAXPYAVLEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-23(2)14-19(20-5-3-4-12-24-20)18-13-16(8-11-21(18)29-23)22(26)15-6-9-17(10-7-15)25(27)28/h3-13,19H,14H2,1-2H3.
What are the key properties of (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone?
(2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone has a molecular weight of 388.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-pyridin-2-yl-3,4-dihydrochromen-6-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 19895640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).