benzoic acid;ethane;bis(2-phenylbenzoic acid)

C44H44O8 — CID 158851382

IUPACbenzoic acid;ethane;bis(2-phenylbenzoic acid)
SMILESCC.CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/2C13H10O2.2C7H6O2.2C2H6/c2*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*8-7(9)6-4-2-1-3-5-6;2*1-2/h2*1-9H,(H,14,15);2*1-5H,(H,8,9);2*1-2H3
InChIKeyIZMLAMVQEQTAKQ-UHFFFAOYSA-N
MW700.83 g/mol
LogP10.93
Rot. Bonds6

About benzoic acid;ethane;bis(2-phenylbenzoic acid)

benzoic acid;ethane;bis(2-phenylbenzoic acid) (PubChem CID 158851382) has the molecular formula C44H44O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is benzoic acid;ethane;bis(2-phenylbenzoic acid).

Molecular Properties

Compound Namebenzoic acid;ethane;bis(2-phenylbenzoic acid)
PubChem CID158851382
Molecular FormulaC44H44O8
Molecular Weight700.83 g/mol
Exact Mass700.30
IUPAC Namebenzoic acid;ethane;bis(2-phenylbenzoic acid)
SMILESCC.CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/2C13H10O2.2C7H6O2.2C2H6/c2*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*8-7(9)6-4-2-1-3-5-6;2*1-2/h2*1-9H,(H,14,15);2*1-5H,(H,8,9);2*1-2H3
InChIKeyIZMLAMVQEQTAKQ-UHFFFAOYSA-N
XLogP10.93
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethane;bis(2-phenylbenzoic acid)?
The IUPAC name of benzoic acid;ethane;bis(2-phenylbenzoic acid) (CID 158851382) is benzoic acid;ethane;bis(2-phenylbenzoic acid).
What is the SMILES notation for benzoic acid;ethane;bis(2-phenylbenzoic acid)?
The canonical SMILES for benzoic acid;ethane;bis(2-phenylbenzoic acid) is CC.CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.
What is the InChIKey of benzoic acid;ethane;bis(2-phenylbenzoic acid)?
The InChIKey is IZMLAMVQEQTAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10O2.2C7H6O2.2C2H6/c2*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*8-7(9)6-4-2-1-3-5-6;2*1-2/h2*1-9H,(H,14,15);2*1-5H,(H,8,9);2*1-2H3.
What are the key properties of benzoic acid;ethane;bis(2-phenylbenzoic acid)?
benzoic acid;ethane;bis(2-phenylbenzoic acid) has a molecular weight of 700.83 g/mol, XLogP of 10.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethane;bis(2-phenylbenzoic acid) is sourced from PubChem (CID 158851382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).