3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid

C14H14O4 — CID 142724413

IUPAC3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid
SMILESCOC1=CCOC=C1c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H14O4/c1-9-3-4-10(14(15)16)7-11(9)12-8-18-6-5-13(12)17-2/h3-5,7-8H,6H2,1-2H3,(H,15,16)
InChIKeyPMRTZOGTYCCELJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid

3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid (PubChem CID 142724413) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid
PubChem CID142724413
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid
SMILESCOC1=CCOC=C1c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H14O4/c1-9-3-4-10(14(15)16)7-11(9)12-8-18-6-5-13(12)17-2/h3-5,7-8H,6H2,1-2H3,(H,15,16)
InChIKeyPMRTZOGTYCCELJ-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid
CID 81475981
4-(5-fluoro-2-methylphenyl)-3-methoxybenzoic acid
CID 53225605
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
8-(5-chloro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406897
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 129038073
4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid
CID 58406996
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
3-hydroxy-4-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226280

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid (CID 142724413) is 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid is COC1=CCOC=C1c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid?
The InChIKey is PMRTZOGTYCCELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-3-4-10(14(15)16)7-11(9)12-8-18-6-5-13(12)17-2/h3-5,7-8H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid?
3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2H-pyran-5-yl)-4-methylbenzoic acid is sourced from PubChem (CID 142724413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).