methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate

C30H29NO2 — CID 162639824

IUPACmethyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate
SMILESCOC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc2ccccc2c1
InChIInChI=1S/C30H29NO2/c1-29(2,26-20-19-22-13-11-12-18-25(22)21-26)30(3,28(32)33-4)31-27(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-21H,1-4H3
InChIKeyYOUZZESQEJGHFB-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.59
Rot. Bonds6

About methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate

methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate (PubChem CID 162639824) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate
PubChem CID162639824
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Namemethyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate
SMILESCOC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc2ccccc2c1
InChIInChI=1S/C30H29NO2/c1-29(2,26-20-19-22-13-11-12-18-25(22)21-26)30(3,28(32)33-4)31-27(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-21H,1-4H3
InChIKeyYOUZZESQEJGHFB-UHFFFAOYSA-N
XLogP6.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate (CID 162639824) is methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate is COC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate?
The InChIKey is YOUZZESQEJGHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c1-29(2,26-20-19-22-13-11-12-18-25(22)21-26)30(3,28(32)33-4)31-27(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-21H,1-4H3.
What are the key properties of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate?
methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate has a molecular weight of 435.57 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-naphthalen-2-ylbutanoate is sourced from PubChem (CID 162639824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).