(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene

C26H22Cl2O3S — CID 138464686

IUPAC(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene
SMILESC=C1/C(=C/c2cc(Cl)cc(Cl)c2)Cc2cc(OCc3ccc(CS(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C26H22Cl2O3S/c1-17-21(9-20-10-23(27)14-24(28)11-20)12-22-13-25(7-8-26(17)22)31-15-18-3-5-19(6-4-18)16-32(2,29)30/h3-11,13-14H,1,12,15-16H2,2H3/b21-9+
InChIKeyNNWAKKGMSPDNJT-ZVBGSRNCSA-N
MW485.43 g/mol
LogP6.77
Rot. Bonds6

About (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene

(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene (PubChem CID 138464686) has the molecular formula C26H22Cl2O3S and a molecular weight of 485.43 g/mol. Its IUPAC name is (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene.

Molecular Properties

Compound Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene
PubChem CID138464686
Molecular FormulaC26H22Cl2O3S
Molecular Weight485.43 g/mol
Exact Mass484.07
IUPAC Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene
SMILESC=C1/C(=C/c2cc(Cl)cc(Cl)c2)Cc2cc(OCc3ccc(CS(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C26H22Cl2O3S/c1-17-21(9-20-10-23(27)14-24(28)11-20)12-22-13-25(7-8-26(17)22)31-15-18-3-5-19(6-4-18)16-32(2,29)30/h3-11,13-14H,1,12,15-16H2,2H3/b21-9+
InChIKeyNNWAKKGMSPDNJT-ZVBGSRNCSA-N
XLogP6.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
CID 142542402
4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
CID 154934644
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
(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
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
(3E)-7-[(3,4-difluorophenyl)methoxy]-4-methylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydronaphthalene
CID 138464822
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126372814
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromophenyl)methoxy]-3,4-dihydronaphthalen-1-one;(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 164993394
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
CID 155168272
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene?
The IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene (CID 138464686) is (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene.
What is the SMILES notation for (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene?
The canonical SMILES for (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene is C=C1/C(=C/c2cc(Cl)cc(Cl)c2)Cc2cc(OCc3ccc(CS(C)(=O)=O)cc3)ccc21.
What is the InChIKey of (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene?
The InChIKey is NNWAKKGMSPDNJT-ZVBGSRNCSA-N. The full InChI is InChI=1S/C26H22Cl2O3S/c1-17-21(9-20-10-23(27)14-24(28)11-20)12-22-13-25(7-8-26(17)22)31-15-18-3-5-19(6-4-18)16-32(2,29)30/h3-11,13-14H,1,12,15-16H2,2H3/b21-9+.
What are the key properties of (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene?
(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene has a molecular weight of 485.43 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene is sourced from PubChem (CID 138464686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).