[(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate

C24H22N2O4 — CID 58312527

IUPAC[(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC2Cc3ccccc3C[C@@H]2OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C24H22N2O4/c25-19-9-5-15(6-10-19)23(27)29-21-13-17-3-1-2-4-18(17)14-22(21)30-24(28)16-7-11-20(26)12-8-16/h1-12,21-22H,13-14,25-26H2/t21-,22?/m0/s1
InChIKeyWHIGAOWGDZUPIE-HMTLIYDFSA-N
MW402.45 g/mol
LogP3.40
Rot. Bonds4

About [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate

[(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate (PubChem CID 58312527) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate
PubChem CID58312527
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC2Cc3ccccc3C[C@@H]2OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C24H22N2O4/c25-19-9-5-15(6-10-19)23(27)29-21-13-17-3-1-2-4-18(17)14-22(21)30-24(28)16-7-11-20(26)12-8-16/h1-12,21-22H,13-14,25-26H2/t21-,22?/m0/s1
InChIKeyWHIGAOWGDZUPIE-HMTLIYDFSA-N
XLogP3.40
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate?
The IUPAC name of [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate (CID 58312527) is [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate.
What is the SMILES notation for [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate?
The canonical SMILES for [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate is Nc1ccc(C(=O)OC2Cc3ccccc3C[C@@H]2OC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate?
The InChIKey is WHIGAOWGDZUPIE-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H22N2O4/c25-19-9-5-15(6-10-19)23(27)29-21-13-17-3-1-2-4-18(17)14-22(21)30-24(28)16-7-11-20(26)12-8-16/h1-12,21-22H,13-14,25-26H2/t21-,22?/m0/s1.
What are the key properties of [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate?
[(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate has a molecular weight of 402.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-aminobenzoate is sourced from PubChem (CID 58312527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).