dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate

C29H25NO4 — CID 164888089

IUPACdimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(C(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C29H25NO4/c1-33-26(31)20-29(28(32)34-2,25-18-17-21-11-9-10-16-24(21)19-25)30-27(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-19H,20H2,1-2H3
InChIKeyKKLRPUKCSVZWHI-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.31
Rot. Bonds7

About dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate

dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate (PubChem CID 164888089) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate
PubChem CID164888089
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namedimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(C(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C29H25NO4/c1-33-26(31)20-29(28(32)34-2,25-18-17-21-11-9-10-16-24(21)19-25)30-27(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-19H,20H2,1-2H3
InChIKeyKKLRPUKCSVZWHI-UHFFFAOYSA-N
XLogP5.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-naphthalen-2-ylbutanoate
CID 132990782
dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate
CID 140661152
methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate
CID 162514884
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
3-(methylamino)-3-naphthalen-2-ylbutanoic acid
CID 65236663
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
2-benzamido-2-naphthalen-2-ylpropanoic acid
CID 156695246
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
CID 70222692
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
CID 164888029

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate?
The IUPAC name of dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate (CID 164888089) is dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate.
What is the SMILES notation for dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate?
The canonical SMILES for dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)(C(=O)OC)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate?
The InChIKey is KKLRPUKCSVZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-33-26(31)20-29(28(32)34-2,25-18-17-21-11-9-10-16-24(21)19-25)30-27(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-19H,20H2,1-2H3.
What are the key properties of dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate?
dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate has a molecular weight of 451.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate is sourced from PubChem (CID 164888089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).