4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid

C17H12Cl2O3 — CID 58407555

IUPAC4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILESCC1C=C(c2cccc(Cl)c2Cl)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C17H12Cl2O3/c1-9-7-12(11-3-2-4-14(18)16(11)19)13-8-10(17(20)21)5-6-15(13)22-9/h2-9H,1H3,(H,20,21)
InChIKeyPSVBWAYKJCKJJV-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.90
Rot. Bonds2

About 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid

4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid (PubChem CID 58407555) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
PubChem CID58407555
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Name4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILESCC1C=C(c2cccc(Cl)c2Cl)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C17H12Cl2O3/c1-9-7-12(11-3-2-4-14(18)16(11)19)13-8-10(17(20)21)5-6-15(13)22-9/h2-9H,1H3,(H,20,21)
InChIKeyPSVBWAYKJCKJJV-UHFFFAOYSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid (CID 58407555) is 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid is CC1C=C(c2cccc(Cl)c2Cl)c2cc(C(=O)O)ccc2O1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The InChIKey is PSVBWAYKJCKJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c1-9-7-12(11-3-2-4-14(18)16(11)19)13-8-10(17(20)21)5-6-15(13)22-9/h2-9H,1H3,(H,20,21).
What are the key properties of 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid has a molecular weight of 335.19 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 58407555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).