3-phenylphthalic acid;dihydrobromide

C14H12Br2O4 — CID 67683459

IUPAC3-phenylphthalic acid;dihydrobromide
SMILESBr.Br.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H10O4.2BrH/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;;/h1-8H,(H,15,16)(H,17,18);2*1H
InChIKeyCSHGVEPQPHWWGZ-UHFFFAOYSA-N
MW404.05 g/mol
LogP3.91
Rot. Bonds3

About 3-phenylphthalic acid;dihydrobromide

3-phenylphthalic acid;dihydrobromide (PubChem CID 67683459) has the molecular formula C14H12Br2O4 and a molecular weight of 404.05 g/mol. Its IUPAC name is 3-phenylphthalic acid;dihydrobromide.

Molecular Properties

Compound Name3-phenylphthalic acid;dihydrobromide
PubChem CID67683459
Molecular FormulaC14H12Br2O4
Molecular Weight404.05 g/mol
Exact Mass401.91
IUPAC Name3-phenylphthalic acid;dihydrobromide
SMILESBr.Br.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H10O4.2BrH/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;;/h1-8H,(H,15,16)(H,17,18);2*1H
InChIKeyCSHGVEPQPHWWGZ-UHFFFAOYSA-N
XLogP3.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(4-aminophenyl)phthalic acid
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2-benzoyl-6-phenylbenzoic acid
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CID 175451457
3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid
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2-carbamoyl-3-phenylbenzoic acid;ethanamine
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Frequently Asked Questions

What is the IUPAC name of 3-phenylphthalic acid;dihydrobromide?
The IUPAC name of 3-phenylphthalic acid;dihydrobromide (CID 67683459) is 3-phenylphthalic acid;dihydrobromide.
What is the SMILES notation for 3-phenylphthalic acid;dihydrobromide?
The canonical SMILES for 3-phenylphthalic acid;dihydrobromide is Br.Br.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 3-phenylphthalic acid;dihydrobromide?
The InChIKey is CSHGVEPQPHWWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.2BrH/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;;/h1-8H,(H,15,16)(H,17,18);2*1H.
What are the key properties of 3-phenylphthalic acid;dihydrobromide?
3-phenylphthalic acid;dihydrobromide has a molecular weight of 404.05 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylphthalic acid;dihydrobromide is sourced from PubChem (CID 67683459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).