2,6-ditrityloxybenzoic acid

C45H34O4 — CID 15529742

IUPAC2,6-ditrityloxybenzoic acid
SMILESO=C(O)c1c(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H34O4/c46-43(47)42-40(48-44(34-20-7-1-8-21-34,35-22-9-2-10-23-35)36-24-11-3-12-25-36)32-19-33-41(42)49-45(37-26-13-4-14-27-37,38-28-15-5-16-29-38)39-30-17-6-18-31-39/h1-33H,(H,46,47)
InChIKeyJGKDNXKIVQKQEU-UHFFFAOYSA-N
MW638.76 g/mol
LogP10.13
Rot. Bonds11

About 2,6-ditrityloxybenzoic acid

2,6-ditrityloxybenzoic acid (PubChem CID 15529742) has the molecular formula C45H34O4 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2,6-ditrityloxybenzoic acid.

Molecular Properties

Compound Name2,6-ditrityloxybenzoic acid
PubChem CID15529742
Molecular FormulaC45H34O4
Molecular Weight638.76 g/mol
Exact Mass638.25
IUPAC Name2,6-ditrityloxybenzoic acid
SMILESO=C(O)c1c(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H34O4/c46-43(47)42-40(48-44(34-20-7-1-8-21-34,35-22-9-2-10-23-35)36-24-11-3-12-25-36)32-19-33-41(42)49-45(37-26-13-4-14-27-37,38-28-15-5-16-29-38)39-30-17-6-18-31-39/h1-33H,(H,46,47)
InChIKeyJGKDNXKIVQKQEU-UHFFFAOYSA-N
XLogP10.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
2,6-diacetyloxybenzoic acid
CID 10007406
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
CID 142693324
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
trityl hypobromite
CID 21394946

Frequently Asked Questions

What is the IUPAC name of 2,6-ditrityloxybenzoic acid?
The IUPAC name of 2,6-ditrityloxybenzoic acid (CID 15529742) is 2,6-ditrityloxybenzoic acid.
What is the SMILES notation for 2,6-ditrityloxybenzoic acid?
The canonical SMILES for 2,6-ditrityloxybenzoic acid is O=C(O)c1c(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,6-ditrityloxybenzoic acid?
The InChIKey is JGKDNXKIVQKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34O4/c46-43(47)42-40(48-44(34-20-7-1-8-21-34,35-22-9-2-10-23-35)36-24-11-3-12-25-36)32-19-33-41(42)49-45(37-26-13-4-14-27-37,38-28-15-5-16-29-38)39-30-17-6-18-31-39/h1-33H,(H,46,47).
What are the key properties of 2,6-ditrityloxybenzoic acid?
2,6-ditrityloxybenzoic acid has a molecular weight of 638.76 g/mol, XLogP of 10.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditrityloxybenzoic acid is sourced from PubChem (CID 15529742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).