ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate

C24H27NO3 — CID 42600187

IUPACethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C24H27NO3/c1-2-28-24(27)23-21(19-13-7-4-8-14-19)16-20(17-22(23)26)25-15-9-12-18-10-5-3-6-11-18/h3-8,10-11,13-14,17,21,23,25H,2,9,12,15-16H2,1H3
InChIKeyUMYFRJQEFMQOTC-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate

ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 42600187) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate
PubChem CID42600187
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nameethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C24H27NO3/c1-2-28-24(27)23-21(19-13-7-4-8-14-19)16-20(17-22(23)26)25-15-9-12-18-10-5-3-6-11-18/h3-8,10-11,13-14,17,21,23,25H,2,9,12,15-16H2,1H3
InChIKeyUMYFRJQEFMQOTC-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate (CID 42600187) is ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(NCCCc2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is UMYFRJQEFMQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-28-24(27)23-21(19-13-7-4-8-14-19)16-20(17-22(23)26)25-15-9-12-18-10-5-3-6-11-18/h3-8,10-11,13-14,17,21,23,25H,2,9,12,15-16H2,1H3.
What are the key properties of ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42600187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).