[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate

C31H25ClO4 — CID 44513995

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H25ClO4/c32-24-17-15-22(16-18-24)21-11-13-23(14-12-21)28-29(34)25-8-4-5-9-26(25)30(35)31(28)36-27(33)19-10-20-6-2-1-3-7-20/h1-10,15-19,21,23H,11-14H2/b19-10+
InChIKeyLJPZHNFWHAIUGA-VXLYETTFSA-N
MW496.99 g/mol
LogP7.20
Rot. Bonds5

About [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 44513995) has the molecular formula C31H25ClO4 and a molecular weight of 496.99 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID44513995
Molecular FormulaC31H25ClO4
Molecular Weight496.99 g/mol
Exact Mass496.14
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H25ClO4/c32-24-17-15-22(16-18-24)21-11-13-23(14-12-21)28-29(34)25-8-4-5-9-26(25)30(35)31(28)36-27(33)19-10-20-6-2-1-3-7-20/h1-10,15-19,21,23H,11-14H2/b19-10+
InChIKeyLJPZHNFWHAIUGA-VXLYETTFSA-N
XLogP7.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

Atovaquone, acetate
CID 19373432
2-[4-(4-Chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione
CID 44514582
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate
CID 44513675
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate
CID 44514302
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate
CID 44514578
2-[4-(4-Chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione
CID 44514877
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
CID 44513673
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate
CID 44513674
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate
CID 44513993
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate
CID 44513994
2-[4-(4-Chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
CID 44514299
2-[4-(4-Chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione
CID 44514300

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate (CID 44513995) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LJPZHNFWHAIUGA-VXLYETTFSA-N. The full InChI is InChI=1S/C31H25ClO4/c32-24-17-15-22(16-18-24)21-11-13-23(14-12-21)28-29(34)25-8-4-5-9-26(25)30(35)31(28)36-27(33)19-10-20-6-2-1-3-7-20/h1-10,15-19,21,23H,11-14H2/b19-10+.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 496.99 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 44513995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).