biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride

C26H19ClO5 — CID 70598821

IUPACbiphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)-c1ccc(C(=O)O)cc1-2.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H8O4.C12H10O.ClH/c15-13(16)7-1-3-9-11(5-7)10-4-2-8(14(17)18)6-12(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-6H,(H,15,16)(H,17,18);1-10H;1H
InChIKeyJSAIKWSWHMEIAZ-UHFFFAOYSA-N
MW446.89 g/mol
LogP6.63
Rot. Bonds4

About biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride

biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride (PubChem CID 70598821) has the molecular formula C26H19ClO5 and a molecular weight of 446.89 g/mol. Its IUPAC name is biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride.

Molecular Properties

Compound Namebiphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride
PubChem CID70598821
Molecular FormulaC26H19ClO5
Molecular Weight446.89 g/mol
Exact Mass446.09
IUPAC Namebiphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)-c1ccc(C(=O)O)cc1-2.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H8O4.C12H10O.ClH/c15-13(16)7-1-3-9-11(5-7)10-4-2-8(14(17)18)6-12(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-6H,(H,15,16)(H,17,18);1-10H;1H
InChIKeyJSAIKWSWHMEIAZ-UHFFFAOYSA-N
XLogP6.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
4-phenoxybenzoic acid;hydrochloride
CID 70385625
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CID 70590459
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
CID 142735073
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
CID 20508401
3-iodo-5-phenoxybenzoic acid
CID 139966945
3-bromo-5-phenoxybenzoic acid
CID 102823557

Frequently Asked Questions

What is the IUPAC name of biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride?
The IUPAC name of biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride (CID 70598821) is biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride.
What is the SMILES notation for biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride?
The canonical SMILES for biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride is Cl.O=C(O)c1ccc2c(c1)-c1ccc(C(=O)O)cc1-2.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride?
The InChIKey is JSAIKWSWHMEIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4.C12H10O.ClH/c15-13(16)7-1-3-9-11(5-7)10-4-2-8(14(17)18)6-12(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-6H,(H,15,16)(H,17,18);1-10H;1H.
What are the key properties of biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride?
biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride has a molecular weight of 446.89 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride is sourced from PubChem (CID 70598821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).