ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate

C27H29NO2 — CID 14522418

IUPACethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-2-30-27(29)19-18-26(20-23-12-6-3-7-13-23)28(21-24-14-8-4-9-15-24)22-25-16-10-5-11-17-25/h3-19,26H,2,20-22H2,1H3/b19-18+/t26-/m1/s1
InChIKeySMUDZTDKLCJCDA-FRFCEVEYSA-N
MW399.53 g/mol
LogP5.42
Rot. Bonds10

About ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate

ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate (PubChem CID 14522418) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate
PubChem CID14522418
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Nameethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-2-30-27(29)19-18-26(20-23-12-6-3-7-13-23)28(21-24-14-8-4-9-15-24)22-25-16-10-5-11-17-25/h3-19,26H,2,20-22H2,1H3/b19-18+/t26-/m1/s1
InChIKeySMUDZTDKLCJCDA-FRFCEVEYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate (CID 14522418) is ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate?
The InChIKey is SMUDZTDKLCJCDA-FRFCEVEYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-2-30-27(29)19-18-26(20-23-12-6-3-7-13-23)28(21-24-14-8-4-9-15-24)22-25-16-10-5-11-17-25/h3-19,26H,2,20-22H2,1H3/b19-18+/t26-/m1/s1.
What are the key properties of ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate?
ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate has a molecular weight of 399.53 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate is sourced from PubChem (CID 14522418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).