4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide

C58H57Cl3I3O9- — CID 160984432

IUPAC4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide
SMILESCOC(=O)C1CCC(c2ccc(Cl)cc2)CC1.I[I-]I.O=C1COC(=O)c2ccccc21.O=C1O/C(=C\C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.O=CC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H19ClO3.C14H17ClO2.C13H15ClO.C9H6O3.I3/c23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20-21(24)18-3-1-2-4-19(18)22(25)26-20;1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11;14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;10-8-5-12-9(11)7-4-2-1-3-6(7)8;1-3-2/h1-4,9-15H,5-8H2;6-10,12H,2-5H2,1H3;5-11H,1-4H2;1-4H,5H2;/q;;;;-1/b20-13-;;;;
InChIKeyHWDZJZMZVCVQKW-FUVFTDLHSA-N
MW1385.16 g/mol
LogP12.97
Rot. Bonds6

About 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide

4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide (PubChem CID 160984432) has the molecular formula C58H57Cl3I3O9- and a molecular weight of 1385.16 g/mol. Its IUPAC name is 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide
PubChem CID160984432
Molecular FormulaC58H57Cl3I3O9-
Molecular Weight1385.16 g/mol
Exact Mass1383.02
IUPAC Name4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide
SMILESCOC(=O)C1CCC(c2ccc(Cl)cc2)CC1.I[I-]I.O=C1COC(=O)c2ccccc21.O=C1O/C(=C\C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.O=CC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H19ClO3.C14H17ClO2.C13H15ClO.C9H6O3.I3/c23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20-21(24)18-3-1-2-4-19(18)22(25)26-20;1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11;14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;10-8-5-12-9(11)7-4-2-1-3-6(7)8;1-3-2/h1-4,9-15H,5-8H2;6-10,12H,2-5H2,1H3;5-11H,1-4H2;1-4H,5H2;/q;;;;-1/b20-13-;;;;
InChIKeyHWDZJZMZVCVQKW-FUVFTDLHSA-N
XLogP12.97
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001385.16
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide with MolForge

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Related Compounds

[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate
CID 73347717
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
CID 44513673
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate
CID 44513995
2-[4-(4-Chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
CID 44514299
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
CID 44514579
[2-[4-(4-Chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
CID 44513997
(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione
CID 71541009
Benzoylmethyl 4-chlorobenzoate
CID 139074307
[2-(4-Chlorophenyl)-2-oxoethyl] 2-(4-phenylbenzoyl)benzoate
CID 1738902
Bis[2-(4-chlorophenyl)-2-oxoethyl] 2,2'-biphenyldicarboxylate
CID 2260015
(3Z)-3-{[4-(4-chlorophenyl)cyclohexyl]methylidene}-1H-2-benzopyran-1,4(3H)-dione
CID 57382077
3-[[4-(4-Chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione
CID 67973848

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide?
The IUPAC name of 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide (CID 160984432) is 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide.
What is the SMILES notation for 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide?
The canonical SMILES for 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide is COC(=O)C1CCC(c2ccc(Cl)cc2)CC1.I[I-]I.O=C1COC(=O)c2ccccc21.O=C1O/C(=C\C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.O=CC1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide?
The InChIKey is HWDZJZMZVCVQKW-FUVFTDLHSA-N. The full InChI is InChI=1S/C22H19ClO3.C14H17ClO2.C13H15ClO.C9H6O3.I3/c23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20-21(24)18-3-1-2-4-19(18)22(25)26-20;1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11;14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;10-8-5-12-9(11)7-4-2-1-3-6(7)8;1-3-2/h1-4,9-15H,5-8H2;6-10,12H,2-5H2,1H3;5-11H,1-4H2;1-4H,5H2;/q;;;;-1/b20-13-;;;;.
What are the key properties of 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide?
4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide has a molecular weight of 1385.16 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide is sourced from PubChem (CID 160984432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).