benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate

C30H33NO5 — CID 135621805

IUPACbenzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate
SMILESC/C(O)=C(C(=O)OCc1ccccc1)/C(=N/Cc1ccccc1)C(C)COCOCc1ccccc1
InChIInChI=1S/C30H33NO5/c1-23(19-34-22-35-20-26-14-8-4-9-15-26)29(31-18-25-12-6-3-7-13-25)28(24(2)32)30(33)36-21-27-16-10-5-11-17-27/h3-17,23,32H,18-22H2,1-2H3/b28-24+,31-29+
InChIKeyCWDOETNPMGGDHG-DDFOKQEZSA-N
MW487.60 g/mol
LogP6.03
Rot. Bonds13

About benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate

benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate (PubChem CID 135621805) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate.

Molecular Properties

Compound Namebenzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate
PubChem CID135621805
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Namebenzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate
SMILESC/C(O)=C(C(=O)OCc1ccccc1)/C(=N/Cc1ccccc1)C(C)COCOCc1ccccc1
InChIInChI=1S/C30H33NO5/c1-23(19-34-22-35-20-26-14-8-4-9-15-26)29(31-18-25-12-6-3-7-13-25)28(24(2)32)30(33)36-21-27-16-10-5-11-17-27/h3-17,23,32H,18-22H2,1-2H3/b28-24+,31-29+
InChIKeyCWDOETNPMGGDHG-DDFOKQEZSA-N
XLogP6.03
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate
CID 135511920
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907
[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
CID 10039995
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
benzyl acetate;carbamic acid
CID 159542161
benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
CID 178142663
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
benzyl acetate
CID 8785
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate?
The IUPAC name of benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate (CID 135621805) is benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate.
What is the SMILES notation for benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate?
The canonical SMILES for benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate is C/C(O)=C(C(=O)OCc1ccccc1)/C(=N/Cc1ccccc1)C(C)COCOCc1ccccc1.
What is the InChIKey of benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate?
The InChIKey is CWDOETNPMGGDHG-DDFOKQEZSA-N. The full InChI is InChI=1S/C30H33NO5/c1-23(19-34-22-35-20-26-14-8-4-9-15-26)29(31-18-25-12-6-3-7-13-25)28(24(2)32)30(33)36-21-27-16-10-5-11-17-27/h3-17,23,32H,18-22H2,1-2H3/b28-24+,31-29+.
What are the key properties of benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate?
benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate has a molecular weight of 487.60 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate is sourced from PubChem (CID 135621805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).