1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate

C25H23NO4 — CID 164888054

IUPAC1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c1-29-23(27)17-22(25(28)30-18-19-11-5-2-6-12-19)26-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3
InChIKeyXUYWGYHXBOXHNC-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.20
Rot. Bonds8

About 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate

1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate (PubChem CID 164888054) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
PubChem CID164888054
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c1-29-23(27)17-22(25(28)30-18-19-11-5-2-6-12-19)26-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3
InChIKeyXUYWGYHXBOXHNC-UHFFFAOYSA-N
XLogP4.20
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.20
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 3-(benzhydrylideneamino)-3-trimethylsilylpropanoate
CID 164888051
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
CID 123854557
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
CID 164888029
methyl 3-(benzhydrylideneamino)-3-cyclohexyloxypropanoate
CID 164888049
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate?
The IUPAC name of 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate (CID 164888054) is 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate?
The InChIKey is XUYWGYHXBOXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-23(27)17-22(25(28)30-18-19-11-5-2-6-12-19)26-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3.
What are the key properties of 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate?
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate has a molecular weight of 401.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate is sourced from PubChem (CID 164888054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).