4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione

C16H16O3 — CID 162373113

IUPAC4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
SMILESCc1cccc(C2CC(=O)OC3=C2C(=O)CCC3)c1
InChIInChI=1S/C16H16O3/c1-10-4-2-5-11(8-10)12-9-15(18)19-14-7-3-6-13(17)16(12)14/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyCLTXZULQHSCMMQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.03
Rot. Bonds1

About 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione

4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione (PubChem CID 162373113) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione.

Molecular Properties

Compound Name4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
PubChem CID162373113
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
SMILESCc1cccc(C2CC(=O)OC3=C2C(=O)CCC3)c1
InChIInChI=1S/C16H16O3/c1-10-4-2-5-11(8-10)12-9-15(18)19-14-7-3-6-13(17)16(12)14/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyCLTXZULQHSCMMQ-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
The IUPAC name of 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione (CID 162373113) is 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione.
What is the SMILES notation for 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
The canonical SMILES for 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione is Cc1cccc(C2CC(=O)OC3=C2C(=O)CCC3)c1.
What is the InChIKey of 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
The InChIKey is CLTXZULQHSCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10-4-2-5-11(8-10)12-9-15(18)19-14-7-3-6-13(17)16(12)14/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione is sourced from PubChem (CID 162373113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).