4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid

C20H16FNO3 — CID 172667831

IUPAC4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cccc2c(-c3ccc(C(=O)O)cc3F)cccc12
InChIInChI=1S/C20H16FNO3/c1-22(2)19(23)17-8-4-5-13-14(6-3-7-15(13)17)16-10-9-12(20(24)25)11-18(16)21/h3-11H,1-2H3,(H,24,25)
InChIKeyOSJHYLMNURUTLH-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.05
Rot. Bonds3

About 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid

4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid (PubChem CID 172667831) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid
PubChem CID172667831
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cccc2c(-c3ccc(C(=O)O)cc3F)cccc12
InChIInChI=1S/C20H16FNO3/c1-22(2)19(23)17-8-4-5-13-14(6-3-7-15(13)17)16-10-9-12(20(24)25)11-18(16)21/h3-11H,1-2H3,(H,24,25)
InChIKeyOSJHYLMNURUTLH-UHFFFAOYSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid (CID 172667831) is 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid is CN(C)C(=O)c1cccc2c(-c3ccc(C(=O)O)cc3F)cccc12.
What is the InChIKey of 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid?
The InChIKey is OSJHYLMNURUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-22(2)19(23)17-8-4-5-13-14(6-3-7-15(13)17)16-10-9-12(20(24)25)11-18(16)21/h3-11H,1-2H3,(H,24,25).
What are the key properties of 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid?
4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid has a molecular weight of 337.35 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylcarbamoyl)naphthalen-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 172667831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).