(7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate

C24H21NO4 — CID 57339690

IUPAC(7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate
SMILESNC1CCc2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2C1
InChIInChI=1S/C24H21NO4/c25-19-13-11-16-12-14-21(28-23(26)17-7-3-1-4-8-17)22(20(16)15-19)29-24(27)18-9-5-2-6-10-18/h1-10,12,14,19H,11,13,15,25H2
InChIKeyXWNUNQVSZJKLLO-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.94
Rot. Bonds4

About (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate

(7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate (PubChem CID 57339690) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate.

Molecular Properties

Compound Name(7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate
PubChem CID57339690
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate
SMILESNC1CCc2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2C1
InChIInChI=1S/C24H21NO4/c25-19-13-11-16-12-14-21(28-23(26)17-7-3-1-4-8-17)22(20(16)15-19)29-24(27)18-9-5-2-6-10-18/h1-10,12,14,19H,11,13,15,25H2
InChIKeyXWNUNQVSZJKLLO-UHFFFAOYSA-N
XLogP3.94
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.94
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 (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate?
The IUPAC name of (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate (CID 57339690) is (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate.
What is the SMILES notation for (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate?
The canonical SMILES for (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate is NC1CCc2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2C1.
What is the InChIKey of (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate?
The InChIKey is XWNUNQVSZJKLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c25-19-13-11-16-12-14-21(28-23(26)17-7-3-1-4-8-17)22(20(16)15-19)29-24(27)18-9-5-2-6-10-18/h1-10,12,14,19H,11,13,15,25H2.
What are the key properties of (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate?
(7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-1-benzoyloxy-5,6,7,8-tetrahydronaphthalen-2-yl) benzoate is sourced from PubChem (CID 57339690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).