2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione

C29H21ClO4 — CID 102101731

IUPAC2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C(/C=C/c1ccc(Cl)cc1)C1C(=O)CCC2(C(=O)c3ccccc3C2=O)C1c1ccccc1
InChIInChI=1S/C29H21ClO4/c30-20-13-10-18(11-14-20)12-15-23(31)25-24(32)16-17-29(26(25)19-6-2-1-3-7-19)27(33)21-8-4-5-9-22(21)28(29)34/h1-15,25-26H,16-17H2/b15-12+
InChIKeyIEVSBUPHYOTZGK-NTCAYCPXSA-N
MW468.94 g/mol
LogP5.75
Rot. Bonds4

About 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione

2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 102101731) has the molecular formula C29H21ClO4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID102101731
Molecular FormulaC29H21ClO4
Molecular Weight468.94 g/mol
Exact Mass468.11
IUPAC Name2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C(/C=C/c1ccc(Cl)cc1)C1C(=O)CCC2(C(=O)c3ccccc3C2=O)C1c1ccccc1
InChIInChI=1S/C29H21ClO4/c30-20-13-10-18(11-14-20)12-15-23(31)25-24(32)16-17-29(26(25)19-6-2-1-3-7-19)27(33)21-8-4-5-9-22(21)28(29)34/h1-15,25-26H,16-17H2/b15-12+
InChIKeyIEVSBUPHYOTZGK-NTCAYCPXSA-N
XLogP5.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'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 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 102101731) is 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione is O=C(/C=C/c1ccc(Cl)cc1)C1C(=O)CCC2(C(=O)c3ccccc3C2=O)C1c1ccccc1.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is IEVSBUPHYOTZGK-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H21ClO4/c30-20-13-10-18(11-14-20)12-15-23(31)25-24(32)16-17-29(26(25)19-6-2-1-3-7-19)27(33)21-8-4-5-9-22(21)28(29)34/h1-15,25-26H,16-17H2/b15-12+.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 468.94 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 102101731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).