ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C25H27NO3 — CID 6263418

IUPACethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1
InChIInChI=1S/C25H27NO3/c1-4-29-25(28)24-22(20-8-6-5-7-9-20)16-19(17-23(24)27)11-10-18-12-14-21(15-13-18)26(2)3/h5-15,17,22,24H,4,16H2,1-3H3/b11-10+
InChIKeyZDGOXDDEKRMVBJ-ZHACJKMWSA-N
MW389.50 g/mol
LogP4.63
Rot. Bonds6

About ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 6263418) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID6263418
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1
InChIInChI=1S/C25H27NO3/c1-4-29-25(28)24-22(20-8-6-5-7-9-20)16-19(17-23(24)27)11-10-18-12-14-21(15-13-18)26(2)3/h5-15,17,22,24H,4,16H2,1-3H3/b11-10+
InChIKeyZDGOXDDEKRMVBJ-ZHACJKMWSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 6263418) is ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is ZDGOXDDEKRMVBJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-29-25(28)24-22(20-8-6-5-7-9-20)16-19(17-23(24)27)11-10-18-12-14-21(15-13-18)26(2)3/h5-15,17,22,24H,4,16H2,1-3H3/b11-10+.
What are the key properties of ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6263418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).