ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

C19H17BrO4 — CID 1045263

IUPACethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrO4/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18-/m1/s1
InChIKeySERARALDUWHHHT-CRAIPNDOSA-N
MW389.25 g/mol
LogP4.36
Rot. Bonds4

About ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 1045263) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID1045263
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Nameethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrO4/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18-/m1/s1
InChIKeySERARALDUWHHHT-CRAIPNDOSA-N
XLogP4.36
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4215211
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl 4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3250968
ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801475
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873
ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
CID 53361109
ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 46237325
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (CID 1045263) is ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is SERARALDUWHHHT-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H17BrO4/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18-/m1/s1.
What are the key properties of ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 389.25 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1045263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).