methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate

C27H31NO3 — CID 122371084

IUPACmethyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate
SMILESCCCCCc1ccc(O)c(N(Cc2ccccc2)Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H31NO3/c1-3-4-7-16-23-17-18-24(29)26(25(23)27(30)31-2)28(19-21-12-8-5-9-13-21)20-22-14-10-6-11-15-22/h5-6,8-15,17-18,29H,3-4,7,16,19-20H2,1-2H3
InChIKeyFNNKJEQJZYSZIW-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.12
Rot. Bonds10

About methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate

methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate (PubChem CID 122371084) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate.

Molecular Properties

Compound Namemethyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate
PubChem CID122371084
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Namemethyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate
SMILESCCCCCc1ccc(O)c(N(Cc2ccccc2)Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H31NO3/c1-3-4-7-16-23-17-18-24(29)26(25(23)27(30)31-2)28(19-21-12-8-5-9-13-21)20-22-14-10-6-11-15-22/h5-6,8-15,17-18,29H,3-4,7,16,19-20H2,1-2H3
InChIKeyFNNKJEQJZYSZIW-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate?
The IUPAC name of methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate (CID 122371084) is methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate.
What is the SMILES notation for methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate?
The canonical SMILES for methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate is CCCCCc1ccc(O)c(N(Cc2ccccc2)Cc2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate?
The InChIKey is FNNKJEQJZYSZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-4-7-16-23-17-18-24(29)26(25(23)27(30)31-2)28(19-21-12-8-5-9-13-21)20-22-14-10-6-11-15-22/h5-6,8-15,17-18,29H,3-4,7,16,19-20H2,1-2H3.
What are the key properties of methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate?
methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate has a molecular weight of 417.55 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate is sourced from PubChem (CID 122371084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).