methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate

C29H30O4S — CID 142816051

IUPACmethyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESC/C=C/c1ccc(COc2ccc(CSc3ccc(OCC(=O)OC)c4c3CCC4)cc2)cc1
InChIInChI=1S/C29H30O4S/c1-3-5-21-8-10-22(11-9-21)18-32-24-14-12-23(13-15-24)20-34-28-17-16-27(33-19-29(30)31-2)25-6-4-7-26(25)28/h3,5,8-17H,4,6-7,18-20H2,1-2H3/b5-3+
InChIKeyGPNQJBXKTHZQCB-HWKANZROSA-N
MW474.62 g/mol
LogP6.63
Rot. Bonds10

About methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate

methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (PubChem CID 142816051) has the molecular formula C29H30O4S and a molecular weight of 474.62 g/mol. Its IUPAC name is methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
PubChem CID142816051
Molecular FormulaC29H30O4S
Molecular Weight474.62 g/mol
Exact Mass474.19
IUPAC Namemethyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESC/C=C/c1ccc(COc2ccc(CSc3ccc(OCC(=O)OC)c4c3CCC4)cc2)cc1
InChIInChI=1S/C29H30O4S/c1-3-5-21-8-10-22(11-9-21)18-32-24-14-12-23(13-15-24)20-34-28-17-16-27(33-19-29(30)31-2)25-6-4-7-26(25)28/h3,5,8-17H,4,6-7,18-20H2,1-2H3/b5-3+
InChIKeyGPNQJBXKTHZQCB-HWKANZROSA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]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-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 87847363
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
2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280122
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-[[7-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827077
methyl 2-[[7-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827073
methyl 2-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]-2-methylphenoxy]acetate
CID 20827023
methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate
CID 170479195
ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 20768127
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (CID 142816051) is methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is C/C=C/c1ccc(COc2ccc(CSc3ccc(OCC(=O)OC)c4c3CCC4)cc2)cc1.
What is the InChIKey of methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The InChIKey is GPNQJBXKTHZQCB-HWKANZROSA-N. The full InChI is InChI=1S/C29H30O4S/c1-3-5-21-8-10-22(11-9-21)18-32-24-14-12-23(13-15-24)20-34-28-17-16-27(33-19-29(30)31-2)25-6-4-7-26(25)28/h3,5,8-17H,4,6-7,18-20H2,1-2H3/b5-3+.
What are the key properties of methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate has a molecular weight of 474.62 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is sourced from PubChem (CID 142816051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).