1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid

C18H17FO5 — CID 174843246

IUPAC1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Cc1ccccc1F.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H9FO.C9H8O4/c1-7(11)6-8-4-2-3-5-9(8)10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-5H,6H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGGVXOJLASXRPJV-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.35
Rot. Bonds4

About 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid

1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174843246) has the molecular formula C18H17FO5 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174843246
Molecular FormulaC18H17FO5
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Cc1ccccc1F.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H9FO.C9H8O4/c1-7(11)6-8-4-2-3-5-9(8)10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-5H,6H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGGVXOJLASXRPJV-UHFFFAOYSA-N
XLogP3.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
ethane;2-fluorobenzoic acid
CID 91182768
1-(2-amino-3-fluorophenyl)propan-2-one
CID 59383493
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid (CID 174843246) is 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid is CC(=O)Cc1ccccc1F.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is GGVXOJLASXRPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO.C9H8O4/c1-7(11)6-8-4-2-3-5-9(8)10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-5H,6H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid?
1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 332.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174843246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).