2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane

C24H21BrO3 — CID 142970493

IUPAC2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane
SMILESCC.CC1c2cc(Br)ccc2-c2ccc(C(=O)c3ccccc3C(=O)O)cc21
InChIInChI=1S/C22H15BrO3.C2H6/c1-12-19-10-13(21(24)17-4-2-3-5-18(17)22(25)26)6-8-15(19)16-9-7-14(23)11-20(12)16;1-2/h2-12H,1H3,(H,25,26);1-2H3
InChIKeyDWFVKBBPVAAXTA-UHFFFAOYSA-N
MW437.33 g/mol
LogP6.54
Rot. Bonds3

About 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane

2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane (PubChem CID 142970493) has the molecular formula C24H21BrO3 and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane.

Molecular Properties

Compound Name2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane
PubChem CID142970493
Molecular FormulaC24H21BrO3
Molecular Weight437.33 g/mol
Exact Mass436.07
IUPAC Name2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane
SMILESCC.CC1c2cc(Br)ccc2-c2ccc(C(=O)c3ccccc3C(=O)O)cc21
InChIInChI=1S/C22H15BrO3.C2H6/c1-12-19-10-13(21(24)17-4-2-3-5-18(17)22(25)26)6-8-15(19)16-9-7-14(23)11-20(12)16;1-2/h2-12H,1H3,(H,25,26);1-2H3
InChIKeyDWFVKBBPVAAXTA-UHFFFAOYSA-N
XLogP6.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
2-(tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)benzoic acid
CID 13082566
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
2-(2,4-dibromophenyl)benzoic acid
CID 175057498
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
2-(3-methylbenzoyl)benzoic acid
CID 2801746
2-(fluoranthene-8-carbonyl)benzoic acid
CID 3512795
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
4-(2-methylbenzoyl)phthalic acid
CID 22362607
2-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)benzoic acid
CID 43297113
4-bromo-2-(4-fluorobenzoyl)benzoic acid
CID 22175464

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane?
The IUPAC name of 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane (CID 142970493) is 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane.
What is the SMILES notation for 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane?
The canonical SMILES for 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane is CC.CC1c2cc(Br)ccc2-c2ccc(C(=O)c3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane?
The InChIKey is DWFVKBBPVAAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO3.C2H6/c1-12-19-10-13(21(24)17-4-2-3-5-18(17)22(25)26)6-8-15(19)16-9-7-14(23)11-20(12)16;1-2/h2-12H,1H3,(H,25,26);1-2H3.
What are the key properties of 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane?
2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane has a molecular weight of 437.33 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9-methyl-9H-fluorene-2-carbonyl)benzoic acid;ethane is sourced from PubChem (CID 142970493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).