ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate

C30H25Cl3O4 — CID 11851121

IUPACethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@H](c2ccccc2Cl)[C@@H](C(=O)/C=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl
InChIInChI=1S/C30H25Cl3O4/c1-2-37-30(36)29-26(35)17-21(19-10-4-7-13-23(19)32)27(28(29)20-11-5-8-14-24(20)33)25(34)16-15-18-9-3-6-12-22(18)31/h3-16,21,27-29H,2,17H2,1H3/b16-15+/t21-,27-,28+,29+/m0/s1
InChIKeyLAVFWAIRNVZESW-QTJIYXGZSA-N
MW555.89 g/mol
LogP7.57
Rot. Bonds7

About ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate

ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate (PubChem CID 11851121) has the molecular formula C30H25Cl3O4 and a molecular weight of 555.89 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate
PubChem CID11851121
Molecular FormulaC30H25Cl3O4
Molecular Weight555.89 g/mol
Exact Mass554.08
IUPAC Nameethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@H](c2ccccc2Cl)[C@@H](C(=O)/C=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl
InChIInChI=1S/C30H25Cl3O4/c1-2-37-30(36)29-26(35)17-21(19-10-4-7-13-23(19)32)27(28(29)20-11-5-8-14-24(20)33)25(34)16-15-18-9-3-6-12-22(18)31/h3-16,21,27-29H,2,17H2,1H3/b16-15+/t21-,27-,28+,29+/m0/s1
InChIKeyLAVFWAIRNVZESW-QTJIYXGZSA-N
XLogP7.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate (CID 11851121) is ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@@H](c2ccccc2Cl)[C@@H](C(=O)/C=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate?
The InChIKey is LAVFWAIRNVZESW-QTJIYXGZSA-N. The full InChI is InChI=1S/C30H25Cl3O4/c1-2-37-30(36)29-26(35)17-21(19-10-4-7-13-23(19)32)27(28(29)20-11-5-8-14-24(20)33)25(34)16-15-18-9-3-6-12-22(18)31/h3-16,21,27-29H,2,17H2,1H3/b16-15+/t21-,27-,28+,29+/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate has a molecular weight of 555.89 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11851121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).