3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate

C29H27NO4 — CID 10928516

IUPAC3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](c2ccccc2)[C@](N=C(c2ccccc2)c2ccccc2)(C(=O)OC)C1
InChIInChI=1S/C29H27NO4/c1-3-34-27(31)24-19-25(21-13-7-4-8-14-21)29(20-24,28(32)33-2)30-26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,25H,3,20H2,1-2H3/t25-,29+/m1/s1
InChIKeyLTFDOVXDJFPWGC-IRPSRAIASA-N
MW453.54 g/mol
LogP5.11
Rot. Bonds7

About 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate

3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate (PubChem CID 10928516) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
PubChem CID10928516
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](c2ccccc2)[C@](N=C(c2ccccc2)c2ccccc2)(C(=O)OC)C1
InChIInChI=1S/C29H27NO4/c1-3-34-27(31)24-19-25(21-13-7-4-8-14-21)29(20-24,28(32)33-2)30-26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,25H,3,20H2,1-2H3/t25-,29+/m1/s1
InChIKeyLTFDOVXDJFPWGC-IRPSRAIASA-N
XLogP5.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.11
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

diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
CID 11036890
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CID 10092273
CID 158970570
CID 158970570
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
CID 102213166
ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate
CID 135007400
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl 2-phenyl-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 73015655
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate (CID 10928516) is 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C[C@H](c2ccccc2)[C@](N=C(c2ccccc2)c2ccccc2)(C(=O)OC)C1.
What is the InChIKey of 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate?
The InChIKey is LTFDOVXDJFPWGC-IRPSRAIASA-N. The full InChI is InChI=1S/C29H27NO4/c1-3-34-27(31)24-19-25(21-13-7-4-8-14-21)29(20-24,28(32)33-2)30-26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,25H,3,20H2,1-2H3/t25-,29+/m1/s1.
What are the key properties of 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate?
3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 10928516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).