2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid

C36H28O6 — CID 19591445

IUPAC2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H28O6/c37-32(38)24-25-21-22-30(35(39)41-33(26-13-5-1-6-14-26)27-15-7-2-8-16-27)31(23-25)36(40)42-34(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,33-34H,24H2,(H,37,38)
InChIKeyMMNMOCWTQXERNT-UHFFFAOYSA-N
MW556.61 g/mol
LogP7.21
Rot. Bonds10

About 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid

2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid (PubChem CID 19591445) has the molecular formula C36H28O6 and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid
PubChem CID19591445
Molecular FormulaC36H28O6
Molecular Weight556.61 g/mol
Exact Mass556.19
IUPAC Name2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H28O6/c37-32(38)24-25-21-22-30(35(39)41-33(26-13-5-1-6-14-26)27-15-7-2-8-16-27)31(23-25)36(40)42-34(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,33-34H,24H2,(H,37,38)
InChIKeyMMNMOCWTQXERNT-UHFFFAOYSA-N
XLogP7.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzhydryl 2-(4-phenylbenzoyl)benzoate
CID 126188942
benzhydryl 5-chloro-2-hydroxybenzoate
CID 931900
2-[3-[hydroxy(phenyl)methyl]phenyl]acetic acid
CID 150412934
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
benzhydryl 3,5-diaminobenzoate
CID 102404480
benzhydryl 2-[hydroxy(methyl)amino]benzoate
CID 174834838
benzhydryl 2,2-dichloroacetate
CID 102144827
2-(3-benzylphenyl)acetic acid
CID 22590987
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl 4-[(carbamoylamino)methyl]benzoate
CID 51151702
benzhydryl 1-benzofuran-2-carboxylate
CID 7210554
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid?
The IUPAC name of 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid (CID 19591445) is 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid?
The canonical SMILES for 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid is O=C(O)Cc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)c(C(=O)OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid?
The InChIKey is MMNMOCWTQXERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O6/c37-32(38)24-25-21-22-30(35(39)41-33(26-13-5-1-6-14-26)27-15-7-2-8-16-27)31(23-25)36(40)42-34(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,33-34H,24H2,(H,37,38).
What are the key properties of 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid?
2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid has a molecular weight of 556.61 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(benzhydryloxycarbonyl)phenyl]acetic acid is sourced from PubChem (CID 19591445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).