[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate

C30H37NO4 — CID 10140379

IUPAC[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-25(24-11-7-6-8-12-24)27-19-23(20-32)15-16-29(27)35-30(33)26-13-9-10-14-28(26)34-5/h6-16,19,21-22,25,32H,17-18,20H2,1-5H3
InChIKeyGGBRJVDMIAIYQE-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.05
Rot. Bonds11

About [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate

[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate (PubChem CID 10140379) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate
PubChem CID10140379
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-25(24-11-7-6-8-12-24)27-19-23(20-32)15-16-29(27)35-30(33)26-13-9-10-14-28(26)34-5/h6-16,19,21-22,25,32H,17-18,20H2,1-5H3
InChIKeyGGBRJVDMIAIYQE-UHFFFAOYSA-N
XLogP6.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate (CID 10140379) is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate?
The InChIKey is GGBRJVDMIAIYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-25(24-11-7-6-8-12-24)27-19-23(20-32)15-16-29(27)35-30(33)26-13-9-10-14-28(26)34-5/h6-16,19,21-22,25,32H,17-18,20H2,1-5H3.
What are the key properties of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate?
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate has a molecular weight of 475.63 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate is sourced from PubChem (CID 10140379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).