methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate

C28H27ClO4S — CID 20770866

IUPACmethyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccc(OC3CCc4cc(Cl)ccc43)cc2)c2c1CCC2
InChIInChI=1S/C28H27ClO4S/c1-31-28(30)16-32-25-13-14-27(24-4-2-3-23(24)25)34-17-18-5-9-21(10-6-18)33-26-12-7-19-15-20(29)8-11-22(19)26/h5-6,8-11,13-15,26H,2-4,7,12,16-17H2,1H3
InChIKeyMADQABGCQNSYRR-UHFFFAOYSA-N
MW495.04 g/mol
LogP6.74
Rot. Bonds8

About methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate

methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (PubChem CID 20770866) has the molecular formula C28H27ClO4S and a molecular weight of 495.04 g/mol. Its IUPAC name is methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
PubChem CID20770866
Molecular FormulaC28H27ClO4S
Molecular Weight495.04 g/mol
Exact Mass494.13
IUPAC Namemethyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccc(OC3CCc4cc(Cl)ccc43)cc2)c2c1CCC2
InChIInChI=1S/C28H27ClO4S/c1-31-28(30)16-32-25-13-14-27(24-4-2-3-23(24)25)34-17-18-5-9-21(10-6-18)33-26-12-7-19-15-20(29)8-11-22(19)26/h5-6,8-11,13-15,26H,2-4,7,12,16-17H2,1H3
InChIKeyMADQABGCQNSYRR-UHFFFAOYSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 142816051
methyl 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
3-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanamide
CID 67146613
2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280122
methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 87847363
methyl 2-[[7-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827077
methyl 2-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
CID 20827023
2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 87953253
methyl 2-(4-chloro-2-sulfamoylphenoxy)acetate
CID 70527537
methyl 2-(4-chloro-2-prop-2-enylphenoxy)acetate
CID 69275051
4-[(5-chloro-2-methoxyphenyl)sulfanylmethyl]benzamide
CID 91233787
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (CID 20770866) is methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is COC(=O)COc1ccc(SCc2ccc(OC3CCc4cc(Cl)ccc43)cc2)c2c1CCC2.
What is the InChIKey of methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The InChIKey is MADQABGCQNSYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO4S/c1-31-28(30)16-32-25-13-14-27(24-4-2-3-23(24)25)34-17-18-5-9-21(10-6-18)33-26-12-7-19-15-20(29)8-11-22(19)26/h5-6,8-11,13-15,26H,2-4,7,12,16-17H2,1H3.
What are the key properties of methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate has a molecular weight of 495.04 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is sourced from PubChem (CID 20770866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).