4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid

C19H17NO4 — CID 908963

IUPAC4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
SMILESCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIInChI=1S/C19H17NO4/c1-11-17-15(21)5-4-6-16(24-3)18(17)12(2)20(11)14-9-7-13(8-10-14)19(22)23/h4-10H,1-3H3,(H,22,23)
InChIKeyDOYOMWGGFUTYAT-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.31
Rot. Bonds3

About 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid

4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid (PubChem CID 908963) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
PubChem CID908963
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
SMILESCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIInChI=1S/C19H17NO4/c1-11-17-15(21)5-4-6-16(24-3)18(17)12(2)20(11)14-9-7-13(8-10-14)19(22)23/h4-10H,1-3H3,(H,22,23)
InChIKeyDOYOMWGGFUTYAT-UHFFFAOYSA-N
XLogP3.31
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
The IUPAC name of 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid (CID 908963) is 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid is COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12.
What is the InChIKey of 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
The InChIKey is DOYOMWGGFUTYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-17-15(21)5-4-6-16(24-3)18(17)12(2)20(11)14-9-7-13(8-10-14)19(22)23/h4-10H,1-3H3,(H,22,23).
What are the key properties of 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 908963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).