methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate

C27H23NO2 — CID 164888037

IUPACmethyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H23NO2/c1-30-26(29)19-25(24-17-16-20-10-8-9-15-23(20)18-24)28-27(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,25H,19H2,1H3
InChIKeySDJRAZSQDLVORT-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.98
Rot. Bonds6

About methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate

methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate (PubChem CID 164888037) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
PubChem CID164888037
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Namemethyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H23NO2/c1-30-26(29)19-25(24-17-16-20-10-8-9-15-23(20)18-24)28-27(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,25H,19H2,1H3
InChIKeySDJRAZSQDLVORT-UHFFFAOYSA-N
XLogP5.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11476053
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 165177406
Ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate
CID 166517419
Ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-naphthalen-2-ylbutanoate
CID 166517426
Ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-naphthalen-2-ylbutanoate
CID 175457679
tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 10949916
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)-3-phenylpropanoate
CID 11014197
tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11154798
tert-butyl (2S)-3-anthracen-9-yl-2-(benzhydrylideneamino)propanoate
CID 12179243
Methyl 2-(naphthalen-2-ylmethylideneamino)-3-phenylpropanoate
CID 13515354

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate (CID 164888037) is methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The InChIKey is SDJRAZSQDLVORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-30-26(29)19-25(24-17-16-20-10-8-9-15-23(20)18-24)28-27(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,25H,19H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate has a molecular weight of 393.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 164888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).