[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate

C36H27NO3 — CID 11060399

IUPAC[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
SMILESC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C36H27NO3/c1-24(37-35(27-14-4-2-5-15-27)28-16-6-3-7-17-28)36(39)40-32-23-21-26-13-9-11-19-30(26)34(32)33-29-18-10-8-12-25(29)20-22-31(33)38/h2-24,38H,1H3/t24-/m1/s1
InChIKeyGZWCCUMGEPIIGT-XMMPIXPASA-N
MW521.62 g/mol
LogP8.20
Rot. Bonds6

About [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate

[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate (PubChem CID 11060399) has the molecular formula C36H27NO3 and a molecular weight of 521.62 g/mol. Its IUPAC name is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate.

Molecular Properties

Compound Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
PubChem CID11060399
Molecular FormulaC36H27NO3
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
SMILESC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C36H27NO3/c1-24(37-35(27-14-4-2-5-15-27)28-16-6-3-7-17-28)36(39)40-32-23-21-26-13-9-11-19-30(26)34(32)33-29-18-10-8-12-25(29)20-22-31(33)38/h2-24,38H,1H3/t24-/m1/s1
InChIKeyGZWCCUMGEPIIGT-XMMPIXPASA-N
XLogP8.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-2-(benzhydrylideneamino)propanoate?
The IUPAC name of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate (CID 11060399) is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate.
What is the SMILES notation for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate?
The canonical SMILES for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate is C[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.
What is the InChIKey of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate?
The InChIKey is GZWCCUMGEPIIGT-XMMPIXPASA-N. The full InChI is InChI=1S/C36H27NO3/c1-24(37-35(27-14-4-2-5-15-27)28-16-6-3-7-17-28)36(39)40-32-23-21-26-13-9-11-19-30(26)34(32)33-29-18-10-8-12-25(29)20-22-31(33)38/h2-24,38H,1H3/t24-/m1/s1.
What are the key properties of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate?
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate has a molecular weight of 521.62 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate is sourced from PubChem (CID 11060399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).