1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate

C29H31NO4 — CID 11465269

IUPAC1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C(CC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-4-33-29(32)28(25(20-26(31)34-21(2)3)22-14-8-5-9-15-22)30-27(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25,28H,4,20H2,1-3H3
InChIKeyGKPLKWGEDVNAEC-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.58
Rot. Bonds10

About 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate

1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate (PubChem CID 11465269) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
PubChem CID11465269
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C(CC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-4-33-29(32)28(25(20-26(31)34-21(2)3)22-14-8-5-9-15-22)30-27(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25,28H,4,20H2,1-3H3
InChIKeyGKPLKWGEDVNAEC-UHFFFAOYSA-N
XLogP5.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.58
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

1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 10721462
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate
CID 10690466
ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
CID 155114411
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate (CID 11465269) is 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C(CC(=O)OC(C)C)c1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate?
The InChIKey is GKPLKWGEDVNAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-4-33-29(32)28(25(20-26(31)34-21(2)3)22-14-8-5-9-15-22)30-27(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25,28H,4,20H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate?
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate has a molecular weight of 457.57 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate is sourced from PubChem (CID 11465269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).