5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline

C38H34N2O2 — CID 54077454

IUPAC5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline
SMILESc1ccc(C(Nc2cc(-c3nc4ccccc4o3)ccc2COC2CCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H34N2O2/c1-4-14-30(15-5-1)38(31-16-6-2-7-17-31,32-18-8-3-9-19-32)40-35-26-28(37-39-34-22-12-13-23-36(34)42-37)24-25-29(35)27-41-33-20-10-11-21-33/h1-9,12-19,22-26,33,40H,10-11,20-21,27H2
InChIKeyMKSACWJDBZJZRW-UHFFFAOYSA-N
MW550.70 g/mol
LogP9.36
Rot. Bonds9

About 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline

5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline (PubChem CID 54077454) has the molecular formula C38H34N2O2 and a molecular weight of 550.70 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline
PubChem CID54077454
Molecular FormulaC38H34N2O2
Molecular Weight550.70 g/mol
Exact Mass550.26
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline
SMILESc1ccc(C(Nc2cc(-c3nc4ccccc4o3)ccc2COC2CCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H34N2O2/c1-4-14-30(15-5-1)38(31-16-6-2-7-17-31,32-18-8-3-9-19-32)40-35-26-28(37-39-34-22-12-13-23-36(34)42-37)24-25-29(35)27-41-33-20-10-11-21-33/h1-9,12-19,22-26,33,40H,10-11,20-21,27H2
InChIKeyMKSACWJDBZJZRW-UHFFFAOYSA-N
XLogP9.36
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline (CID 54077454) is 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline is c1ccc(C(Nc2cc(-c3nc4ccccc4o3)ccc2COC2CCCC2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline?
The InChIKey is MKSACWJDBZJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O2/c1-4-14-30(15-5-1)38(31-16-6-2-7-17-31,32-18-8-3-9-19-32)40-35-26-28(37-39-34-22-12-13-23-36(34)42-37)24-25-29(35)27-41-33-20-10-11-21-33/h1-9,12-19,22-26,33,40H,10-11,20-21,27H2.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline?
5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline has a molecular weight of 550.70 g/mol, XLogP of 9.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-(cyclopentyloxymethyl)-N-tritylaniline is sourced from PubChem (CID 54077454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).