methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate

C32H29NO4 — CID 46932770

IUPACmethyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate
SMILESCOC(=O)C(/C=C/OCc1ccccc1)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO4/c1-36-31(35)29(22-23-37-24-25-14-6-2-7-15-25)30(34)33-32(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23,29H,24H2,1H3,(H,33,34)/b23-22+
InChIKeyDZADEQNOZFMLIE-GHVJWSGMSA-N
MW491.59 g/mol
LogP5.61
Rot. Bonds10

About methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate

methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate (PubChem CID 46932770) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate
PubChem CID46932770
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Namemethyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate
SMILESCOC(=O)C(/C=C/OCc1ccccc1)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO4/c1-36-31(35)29(22-23-37-24-25-14-6-2-7-15-25)30(34)33-32(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23,29H,24H2,1H3,(H,33,34)/b23-22+
InChIKeyDZADEQNOZFMLIE-GHVJWSGMSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-3-phenylmethoxy-2-(tritylamino)butanoate
CID 67156552
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
2-methoxy-3,3-dimethyl-N-tritylbutanamide
CID 15309425
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
CID 11157796
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate?
The IUPAC name of methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate (CID 46932770) is methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate.
What is the SMILES notation for methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate?
The canonical SMILES for methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate is COC(=O)C(/C=C/OCc1ccccc1)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate?
The InChIKey is DZADEQNOZFMLIE-GHVJWSGMSA-N. The full InChI is InChI=1S/C32H29NO4/c1-36-31(35)29(22-23-37-24-25-14-6-2-7-15-25)30(34)33-32(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23,29H,24H2,1H3,(H,33,34)/b23-22+.
What are the key properties of methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate?
methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate has a molecular weight of 491.59 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-phenylmethoxy-2-(tritylcarbamoyl)but-3-enoate is sourced from PubChem (CID 46932770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).