3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol

C35H30N2O2 — CID 19420725

IUPAC3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol
SMILESOCC(Cc1ccc(-c2nc3ccccc3o2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H30N2O2/c38-25-31(24-26-20-22-27(23-21-26)34-36-32-18-10-11-19-33(32)39-34)37-35(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,31,37-38H,24-25H2
InChIKeySOJOZDPAWAFMHQ-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.98
Rot. Bonds9

About 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol

3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol (PubChem CID 19420725) has the molecular formula C35H30N2O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol
PubChem CID19420725
Molecular FormulaC35H30N2O2
Molecular Weight510.64 g/mol
Exact Mass510.23
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol
SMILESOCC(Cc1ccc(-c2nc3ccccc3o2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H30N2O2/c38-25-31(24-26-20-22-27(23-21-26)34-36-32-18-10-11-19-33(32)39-34)37-35(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,31,37-38H,24-25H2
InChIKeySOJOZDPAWAFMHQ-UHFFFAOYSA-N
XLogP6.98
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.98
H-Bond Donors ≤ 52
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 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol (CID 19420725) is 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol is OCC(Cc1ccc(-c2nc3ccccc3o2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol?
The InChIKey is SOJOZDPAWAFMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O2/c38-25-31(24-26-20-22-27(23-21-26)34-36-32-18-10-11-19-33(32)39-34)37-35(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,31,37-38H,24-25H2.
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol?
3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol has a molecular weight of 510.64 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(tritylamino)propan-1-ol is sourced from PubChem (CID 19420725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).