5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene

C20H23NO3 — CID 14396301

IUPAC5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene
SMILESCC1(C)CCCC2(C)OC(/C=C/c3ccc([N+](=O)[O-])cc3)=CC=C12
InChIInChI=1S/C20H23NO3/c1-19(2)13-4-14-20(3)18(19)12-11-17(24-20)10-7-15-5-8-16(9-6-15)21(22)23/h5-12H,4,13-14H2,1-3H3/b10-7+
InChIKeyLWTSHZZOMPTROT-JXMROGBWSA-N
MW325.41 g/mol
LogP5.42
Rot. Bonds3

About 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene

5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene (PubChem CID 14396301) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene.

Molecular Properties

Compound Name5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene
PubChem CID14396301
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene
SMILESCC1(C)CCCC2(C)OC(/C=C/c3ccc([N+](=O)[O-])cc3)=CC=C12
InChIInChI=1S/C20H23NO3/c1-19(2)13-4-14-20(3)18(19)12-11-17(24-20)10-7-15-5-8-16(9-6-15)21(22)23/h5-12H,4,13-14H2,1-3H3/b10-7+
InChIKeyLWTSHZZOMPTROT-JXMROGBWSA-N
XLogP5.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene?
The IUPAC name of 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene (CID 14396301) is 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene.
What is the SMILES notation for 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene?
The canonical SMILES for 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene is CC1(C)CCCC2(C)OC(/C=C/c3ccc([N+](=O)[O-])cc3)=CC=C12.
What is the InChIKey of 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene?
The InChIKey is LWTSHZZOMPTROT-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23NO3/c1-19(2)13-4-14-20(3)18(19)12-11-17(24-20)10-7-15-5-8-16(9-6-15)21(22)23/h5-12H,4,13-14H2,1-3H3/b10-7+.
What are the key properties of 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene?
5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene has a molecular weight of 325.41 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene is sourced from PubChem (CID 14396301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).