(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid

C79H60Cl6O13 — CID 159642516

IUPAC(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid
SMILESO=C(CO)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.O=C(COC1CCCCO1)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.O=C(O)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1
InChIInChI=1S/C30H26Cl2O5.C25H18Cl2O4.C24H16Cl2O4/c31-24-12-20(13-25(32)16-24)11-23-14-22-15-26(8-9-27(22)30(23)34)36-17-19-4-6-21(7-5-19)28(33)18-37-29-3-1-2-10-35-29;26-20-8-16(9-21(27)12-20)7-19-10-18-11-22(5-6-23(18)25(19)30)31-14-15-1-3-17(4-2-15)24(29)13-28;25-19-8-15(9-20(26)12-19)7-18-10-17-11-21(5-6-22(17)23(18)27)30-13-14-1-3-16(4-2-14)24(28)29/h4-9,11-13,15-16,29H,1-3,10,14,17-18H2;1-9,11-12,28H,10,13-14H2;1-9,11-12H,10,13H2,(H,28,29)/b23-11+;19-7+;18-7+
InChIKeyMQNNXAMPBHEJDL-ZURYZSJTSA-N
MW1430.05 g/mol
LogP18.78
Rot. Bonds19

About (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid

(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 159642516) has the molecular formula C79H60Cl6O13 and a molecular weight of 1430.05 g/mol. Its IUPAC name is (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID159642516
Molecular FormulaC79H60Cl6O13
Molecular Weight1430.05 g/mol
Exact Mass1426.22
IUPAC Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid
SMILESO=C(CO)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.O=C(COC1CCCCO1)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.O=C(O)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1
InChIInChI=1S/C30H26Cl2O5.C25H18Cl2O4.C24H16Cl2O4/c31-24-12-20(13-25(32)16-24)11-23-14-22-15-26(8-9-27(22)30(23)34)36-17-19-4-6-21(7-5-19)28(33)18-37-29-3-1-2-10-35-29;26-20-8-16(9-21(27)12-20)7-19-10-18-11-22(5-6-23(18)25(19)30)31-14-15-1-3-17(4-2-15)24(29)13-28;25-19-8-15(9-20(26)12-19)7-18-10-17-11-21(5-6-22(17)23(18)27)30-13-14-1-3-16(4-2-14)24(28)29/h4-9,11-13,15-16,29H,1-3,10,14,17-18H2;1-9,11-12,28H,10,13-14H2;1-9,11-12H,10,13H2,(H,28,29)/b23-11+;19-7+;18-7+
InChIKeyMQNNXAMPBHEJDL-ZURYZSJTSA-N
XLogP18.78
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.05
LogP ≤ 518.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid (CID 159642516) is (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid is O=C(CO)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.O=C(COC1CCCCO1)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.O=C(O)c1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.
What is the InChIKey of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is MQNNXAMPBHEJDL-ZURYZSJTSA-N. The full InChI is InChI=1S/C30H26Cl2O5.C25H18Cl2O4.C24H16Cl2O4/c31-24-12-20(13-25(32)16-24)11-23-14-22-15-26(8-9-27(22)30(23)34)36-17-19-4-6-21(7-5-19)28(33)18-37-29-3-1-2-10-35-29;26-20-8-16(9-21(27)12-20)7-19-10-18-11-22(5-6-23(18)25(19)30)31-14-15-1-3-17(4-2-15)24(29)13-28;25-19-8-15(9-20(26)12-19)7-18-10-17-11-21(5-6-22(17)23(18)27)30-13-14-1-3-16(4-2-14)24(28)29/h4-9,11-13,15-16,29H,1-3,10,14,17-18H2;1-9,11-12,28H,10,13-14H2;1-9,11-12H,10,13H2,(H,28,29)/b23-11+;19-7+;18-7+.
What are the key properties of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid?
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 1430.05 g/mol, XLogP of 18.78, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 159642516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).