[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate

C20H16BrNO2 — CID 538417

IUPAC[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=N/c1ccc(Br)cc1C
InChIInChI=1S/C20H16BrNO2/c1-13-11-16(21)8-9-19(13)22-12-18-17-6-4-3-5-15(17)7-10-20(18)24-14(2)23/h3-12H,1-2H3/b22-12+
InChIKeyJVLLNFMFLIQLNP-WSDLNYQXSA-N
MW382.26 g/mol
LogP5.59
Rot. Bonds3

About [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate

[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate (PubChem CID 538417) has the molecular formula C20H16BrNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate
PubChem CID538417
Molecular FormulaC20H16BrNO2
Molecular Weight382.26 g/mol
Exact Mass381.04
IUPAC Name[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=N/c1ccc(Br)cc1C
InChIInChI=1S/C20H16BrNO2/c1-13-11-16(21)8-9-19(13)22-12-18-17-6-4-3-5-15(17)7-10-20(18)24-14(2)23/h3-12H,1-2H3/b22-12+
InChIKeyJVLLNFMFLIQLNP-WSDLNYQXSA-N
XLogP5.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate (CID 538417) is [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1/C=N/c1ccc(Br)cc1C.
What is the InChIKey of [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate?
The InChIKey is JVLLNFMFLIQLNP-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H16BrNO2/c1-13-11-16(21)8-9-19(13)22-12-18-17-6-4-3-5-15(17)7-10-20(18)24-14(2)23/h3-12H,1-2H3/b22-12+.
What are the key properties of [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate?
[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate has a molecular weight of 382.26 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 538417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).