3,4-dibromo-6-(2-phenylphenyl)phthalic acid

C20H12Br2O4 — CID 176514663

IUPAC3,4-dibromo-6-(2-phenylphenyl)phthalic acid
SMILESO=C(O)c1c(-c2ccccc2-c2ccccc2)cc(Br)c(Br)c1C(=O)O
InChIInChI=1S/C20H12Br2O4/c21-15-10-14(16(19(23)24)17(18(15)22)20(25)26)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-10H,(H,23,24)(H,25,26)
InChIKeyNVSAHQCUCYEXQD-UHFFFAOYSA-N
MW476.12 g/mol
LogP5.94
Rot. Bonds4

About 3,4-dibromo-6-(2-phenylphenyl)phthalic acid

3,4-dibromo-6-(2-phenylphenyl)phthalic acid (PubChem CID 176514663) has the molecular formula C20H12Br2O4 and a molecular weight of 476.12 g/mol. Its IUPAC name is 3,4-dibromo-6-(2-phenylphenyl)phthalic acid.

Molecular Properties

Compound Name3,4-dibromo-6-(2-phenylphenyl)phthalic acid
PubChem CID176514663
Molecular FormulaC20H12Br2O4
Molecular Weight476.12 g/mol
Exact Mass473.91
IUPAC Name3,4-dibromo-6-(2-phenylphenyl)phthalic acid
SMILESO=C(O)c1c(-c2ccccc2-c2ccccc2)cc(Br)c(Br)c1C(=O)O
InChIInChI=1S/C20H12Br2O4/c21-15-10-14(16(19(23)24)17(18(15)22)20(25)26)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-10H,(H,23,24)(H,25,26)
InChIKeyNVSAHQCUCYEXQD-UHFFFAOYSA-N
XLogP5.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.12
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Bromo-2-naphthoic acid
CID 88665
8-Bromo-1-naphthoic acid
CID 72873
4-Bromophthalic acid
CID 81428
4-Bromo-1-naphthoic acid
CID 282591
2-(4-Bromobenzoyl)benzoic acid
CID 256062
6-Bromo-2-naphthalenecarboxylic acid
CID 4549852
4-(3-Bromo-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9801929
4-[1-(3-Bromo-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9887949
7-Bromo-9,10-dihydro-phenanthrene-2-carboxylic acid
CID 10380223
6-Bromophenanthrene-9-carboxylic acid
CID 289464
5-Bromonaphthalene-1-carboxylic acid
CID 697605
3-bromophthalic Acid
CID 11299563

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-6-(2-phenylphenyl)phthalic acid?
The IUPAC name of 3,4-dibromo-6-(2-phenylphenyl)phthalic acid (CID 176514663) is 3,4-dibromo-6-(2-phenylphenyl)phthalic acid.
What is the SMILES notation for 3,4-dibromo-6-(2-phenylphenyl)phthalic acid?
The canonical SMILES for 3,4-dibromo-6-(2-phenylphenyl)phthalic acid is O=C(O)c1c(-c2ccccc2-c2ccccc2)cc(Br)c(Br)c1C(=O)O.
What is the InChIKey of 3,4-dibromo-6-(2-phenylphenyl)phthalic acid?
The InChIKey is NVSAHQCUCYEXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2O4/c21-15-10-14(16(19(23)24)17(18(15)22)20(25)26)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 3,4-dibromo-6-(2-phenylphenyl)phthalic acid?
3,4-dibromo-6-(2-phenylphenyl)phthalic acid has a molecular weight of 476.12 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-(2-phenylphenyl)phthalic acid is sourced from PubChem (CID 176514663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).