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

C20H19NO4 — CID 908952

IUPAC4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
SMILESCCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIInChI=1S/C20H19NO4/c1-4-25-17-7-5-6-16(22)18-12(2)21(13(3)19(17)18)15-10-8-14(9-11-15)20(23)24/h5-11H,4H2,1-3H3,(H,23,24)
InChIKeyCRUYZMAOBHSDEY-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.70
Rot. Bonds4

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

4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid (PubChem CID 908952) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
PubChem CID908952
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
SMILESCCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIInChI=1S/C20H19NO4/c1-4-25-17-7-5-6-16(22)18-12(2)21(13(3)19(17)18)15-10-8-14(9-11-15)20(23)24/h5-11H,4H2,1-3H3,(H,23,24)
InChIKeyCRUYZMAOBHSDEY-UHFFFAOYSA-N
XLogP3.70
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
methyl 4-(3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 727631
4-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954365
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
4-(8-methoxy-1,3-dimethyl-4-oxocyclohepta[c]pyrrol-2(4H)-yl)benzoic acid
CID 908963
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
4-[3-(Ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 3582066
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 601797
3-{1-[2-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 708057
2-(3,5-dimethylphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 803954

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
The IUPAC name of 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid (CID 908952) is 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid is CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12.
What is the InChIKey of 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
The InChIKey is CRUYZMAOBHSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-4-25-17-7-5-6-16(22)18-12(2)21(13(3)19(17)18)15-10-8-14(9-11-15)20(23)24/h5-11H,4H2,1-3H3,(H,23,24).
What are the key properties of 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid?
4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 908952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).