3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid

C18H12ClNO3 — CID 176564323

IUPAC3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(c1-c1cccc(Cl)c1)COc1ccccc1-2
InChIInChI=1S/C18H12ClNO3/c19-11-5-3-4-10(8-11)15-13-9-23-14-7-2-1-6-12(14)16(13)20-17(15)18(21)22/h1-8,20H,9H2,(H,21,22)
InChIKeyCXXSIMXTLHEWHX-UHFFFAOYSA-N
MW325.75 g/mol
LogP4.59
Rot. Bonds2

About 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid

3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid (PubChem CID 176564323) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid
PubChem CID176564323
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(c1-c1cccc(Cl)c1)COc1ccccc1-2
InChIInChI=1S/C18H12ClNO3/c19-11-5-3-4-10(8-11)15-13-9-23-14-7-2-1-6-12(14)16(13)20-17(15)18(21)22/h1-8,20H,9H2,(H,21,22)
InChIKeyCXXSIMXTLHEWHX-UHFFFAOYSA-N
XLogP4.59
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid (CID 176564323) is 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid is O=C(O)c1[nH]c2c(c1-c1cccc(Cl)c1)COc1ccccc1-2.
What is the InChIKey of 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid?
The InChIKey is CXXSIMXTLHEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c19-11-5-3-4-10(8-11)15-13-9-23-14-7-2-1-6-12(14)16(13)20-17(15)18(21)22/h1-8,20H,9H2,(H,21,22).
What are the key properties of 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid?
3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid has a molecular weight of 325.75 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 176564323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).