[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate

C31H26O3 — CID 14362627

IUPAC[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate
SMILESCC(C)[C@@H](C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C31H26O3/c1-20(2)28(23-12-4-3-5-13-23)31(33)34-27-19-17-22-11-7-9-15-25(22)30(27)29-24-14-8-6-10-21(24)16-18-26(29)32/h3-20,28,32H,1-2H3/t28-/m1/s1
InChIKeyKOYSLKBOBFKZBZ-MUUNZHRXSA-N
MW446.55 g/mol
LogP7.71
Rot. Bonds5

About [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate

[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate (PubChem CID 14362627) has the molecular formula C31H26O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate.

Molecular Properties

Compound Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate
PubChem CID14362627
Molecular FormulaC31H26O3
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate
SMILESCC(C)[C@@H](C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C31H26O3/c1-20(2)28(23-12-4-3-5-13-23)31(33)34-27-19-17-22-11-7-9-15-25(22)30(27)29-24-14-8-6-10-21(24)16-18-26(29)32/h3-20,28,32H,1-2H3/t28-/m1/s1
InChIKeyKOYSLKBOBFKZBZ-MUUNZHRXSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate?
The IUPAC name of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate (CID 14362627) is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate.
What is the SMILES notation for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate?
The canonical SMILES for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate is CC(C)[C@@H](C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)c1ccccc1.
What is the InChIKey of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate?
The InChIKey is KOYSLKBOBFKZBZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H26O3/c1-20(2)28(23-12-4-3-5-13-23)31(33)34-27-19-17-22-11-7-9-15-25(22)30(27)29-24-14-8-6-10-21(24)16-18-26(29)32/h3-20,28,32H,1-2H3/t28-/m1/s1.
What are the key properties of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate?
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate has a molecular weight of 446.55 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate is sourced from PubChem (CID 14362627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).