4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid

C18H14O5 — CID 152699561

IUPAC4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C2=Cc3ccccc3OC2)c1C(=O)O
InChIInChI=1S/C18H14O5/c1-10-13(17(19)20)6-7-14(16(10)18(21)22)12-8-11-4-2-3-5-15(11)23-9-12/h2-8H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyZRGYQAZYEWHYAI-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.32
Rot. Bonds3

About 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid

4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 152699561) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID152699561
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C2=Cc3ccccc3OC2)c1C(=O)O
InChIInChI=1S/C18H14O5/c1-10-13(17(19)20)6-7-14(16(10)18(21)22)12-8-11-4-2-3-5-15(11)23-9-12/h2-8H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyZRGYQAZYEWHYAI-UHFFFAOYSA-N
XLogP3.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid (CID 152699561) is 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(C2=Cc3ccccc3OC2)c1C(=O)O.
What is the InChIKey of 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ZRGYQAZYEWHYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-10-13(17(19)20)6-7-14(16(10)18(21)22)12-8-11-4-2-3-5-15(11)23-9-12/h2-8H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid?
4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 152699561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).