4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid

C21H22O4 — CID 143529160

IUPAC4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)CCC(CCCC(=O)O)C3=O)cc1
InChIInChI=1S/C21H22O4/c1-25-18-10-7-14(8-11-18)16-9-12-19-17(13-16)6-5-15(21(19)24)3-2-4-20(22)23/h7-13,15H,2-6H2,1H3,(H,22,23)
InChIKeySPHFDVRXCBVQIH-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.36
Rot. Bonds6

About 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid

4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid (PubChem CID 143529160) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid
PubChem CID143529160
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)CCC(CCCC(=O)O)C3=O)cc1
InChIInChI=1S/C21H22O4/c1-25-18-10-7-14(8-11-18)16-9-12-19-17(13-16)6-5-15(21(19)24)3-2-4-20(22)23/h7-13,15H,2-6H2,1H3,(H,22,23)
InChIKeySPHFDVRXCBVQIH-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid (CID 143529160) is 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid is COc1ccc(-c2ccc3c(c2)CCC(CCCC(=O)O)C3=O)cc1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid?
The InChIKey is SPHFDVRXCBVQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-25-18-10-7-14(8-11-18)16-9-12-19-17(13-16)6-5-15(21(19)24)3-2-4-20(22)23/h7-13,15H,2-6H2,1H3,(H,22,23).
What are the key properties of 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid?
4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid has a molecular weight of 338.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid is sourced from PubChem (CID 143529160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).