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

C25H29NO3 — CID 42600188

IUPACethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCCCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C25H29NO3/c1-2-29-25(28)24-22(20-14-7-4-8-15-20)17-21(18-23(24)27)26-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18,22,24,26H,2,9-10,13,16-17H2,1H3
InChIKeyMYTCOLMMQIXIBI-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.42
Rot. Bonds9

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

ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 42600188) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate
PubChem CID42600188
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nameethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCCCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C25H29NO3/c1-2-29-25(28)24-22(20-14-7-4-8-15-20)17-21(18-23(24)27)26-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18,22,24,26H,2,9-10,13,16-17H2,1H3
InChIKeyMYTCOLMMQIXIBI-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.42
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-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate (CID 42600188) is ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(NCCCCc2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is MYTCOLMMQIXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-29-25(28)24-22(20-14-7-4-8-15-20)17-21(18-23(24)27)26-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18,22,24,26H,2,9-10,13,16-17H2,1H3.
What are the key properties of ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 4.42, 9 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-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42600188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).