[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

C38H35NO5 — CID 13080845

IUPAC[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CN(Cc3ccccc3)Cc3ccccc3)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H35NO5/c1-27-13-17-31(18-14-27)37(41)43-35-22-21-33(23-36(35)44-38(42)32-19-15-28(2)16-20-32)34(40)26-39(24-29-9-5-3-6-10-29)25-30-11-7-4-8-12-30/h3-23,34,40H,24-26H2,1-2H3
InChIKeyWZHXWYNTLZNWOK-UHFFFAOYSA-N
MW585.70 g/mol
LogP7.48
Rot. Bonds11

About [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 13080845) has the molecular formula C38H35NO5 and a molecular weight of 585.70 g/mol. Its IUPAC name is [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
PubChem CID13080845
Molecular FormulaC38H35NO5
Molecular Weight585.70 g/mol
Exact Mass585.25
IUPAC Name[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CN(Cc3ccccc3)Cc3ccccc3)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H35NO5/c1-27-13-17-31(18-14-27)37(41)43-35-22-21-33(23-36(35)44-38(42)32-19-15-28(2)16-20-32)34(40)26-39(24-29-9-5-3-6-10-29)25-30-11-7-4-8-12-30/h3-23,34,40H,24-26H2,1-2H3
InChIKeyWZHXWYNTLZNWOK-UHFFFAOYSA-N
XLogP7.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 13080845) is [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(O)CN(Cc3ccccc3)Cc3ccccc3)cc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The InChIKey is WZHXWYNTLZNWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NO5/c1-27-13-17-31(18-14-27)37(41)43-35-22-21-33(23-36(35)44-38(42)32-19-15-28(2)16-20-32)34(40)26-39(24-29-9-5-3-6-10-29)25-30-11-7-4-8-12-30/h3-23,34,40H,24-26H2,1-2H3.
What are the key properties of [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 585.70 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 13080845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).