9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C21H22O3 — CID 748688

IUPAC9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C21H22O3/c1-2-13-9-11-14(12-10-13)19-20-15(22)5-3-7-17(20)24-18-8-4-6-16(23)21(18)19/h9-12,19H,2-8H2,1H3
InChIKeyBRDVMQRQHUHNAY-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.38
Rot. Bonds2

About 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 748688) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID748688
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C21H22O3/c1-2-13-9-11-14(12-10-13)19-20-15(22)5-3-7-17(20)24-18-8-4-6-16(23)21(18)19/h9-12,19H,2-8H2,1H3
InChIKeyBRDVMQRQHUHNAY-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 748688) is 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is BRDVMQRQHUHNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-2-13-9-11-14(12-10-13)19-20-15(22)5-3-7-17(20)24-18-8-4-6-16(23)21(18)19/h9-12,19H,2-8H2,1H3.
What are the key properties of 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 322.40 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 748688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).