1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate

C32H31NO4 — CID 155930679

IUPAC1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate
SMILESCCOC(=O)C(C)(C)C(N=C(c1ccccc1)c1ccccc1)(C(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C32H31NO4/c1-5-37-29(34)31(2,3)32(30(35)36-4,27-21-20-23-14-12-13-19-26(23)22-27)33-28(24-15-8-6-9-16-24)25-17-10-7-11-18-25/h6-22H,5H2,1-4H3
InChIKeyOAXXJCHKMDUEPX-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.34
Rot. Bonds8

About 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate

1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate (PubChem CID 155930679) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate
PubChem CID155930679
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Name1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate
SMILESCCOC(=O)C(C)(C)C(N=C(c1ccccc1)c1ccccc1)(C(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C32H31NO4/c1-5-37-29(34)31(2,3)32(30(35)36-4,27-21-20-23-14-12-13-19-26(23)22-27)33-28(24-15-8-6-9-16-24)25-17-10-7-11-18-25/h6-22H,5H2,1-4H3
InChIKeyOAXXJCHKMDUEPX-UHFFFAOYSA-N
XLogP6.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate (CID 155930679) is 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate is CCOC(=O)C(C)(C)C(N=C(c1ccccc1)c1ccccc1)(C(=O)OC)c1ccc2ccccc2c1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate?
The InChIKey is OAXXJCHKMDUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4/c1-5-37-29(34)31(2,3)32(30(35)36-4,27-21-20-23-14-12-13-19-26(23)22-27)33-28(24-15-8-6-9-16-24)25-17-10-7-11-18-25/h6-22H,5H2,1-4H3.
What are the key properties of 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate?
1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate has a molecular weight of 493.60 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-naphthalen-2-ylbutanedioate is sourced from PubChem (CID 155930679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).