[1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate

C43H44Cl2O6S4 — CID 90959934

IUPAC[1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C2(c3ccc(OCC(C)(OC(=O)C=C)SCCSC)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl)CSCCSC
InChIInChI=1S/C43H44Cl2O6S4/c1-6-40(46)50-31(27-54-22-20-52-4)26-48-38-18-16-29(24-36(38)44)43(34-14-10-8-12-32(34)33-13-9-11-15-35(33)43)30-17-19-39(37(45)25-30)49-28-42(3,51-41(47)7-2)55-23-21-53-5/h6-19,24-25,31H,1-2,20-23,26-28H2,3-5H3
InChIKeyHIGJSEDNOSUZGW-UHFFFAOYSA-N
MW855.99 g/mol
LogP10.85
Rot. Bonds21

About [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate

[1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate (PubChem CID 90959934) has the molecular formula C43H44Cl2O6S4 and a molecular weight of 855.99 g/mol. Its IUPAC name is [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate
PubChem CID90959934
Molecular FormulaC43H44Cl2O6S4
Molecular Weight855.99 g/mol
Exact Mass854.14
IUPAC Name[1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C2(c3ccc(OCC(C)(OC(=O)C=C)SCCSC)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl)CSCCSC
InChIInChI=1S/C43H44Cl2O6S4/c1-6-40(46)50-31(27-54-22-20-52-4)26-48-38-18-16-29(24-36(38)44)43(34-14-10-8-12-32(34)33-13-9-11-15-35(33)43)30-17-19-39(37(45)25-30)49-28-42(3,51-41(47)7-2)55-23-21-53-5/h6-19,24-25,31H,1-2,20-23,26-28H2,3-5H3
InChIKeyHIGJSEDNOSUZGW-UHFFFAOYSA-N
XLogP10.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate with MolForge

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Related Compounds

1-[2-chloro-4-[9-[3-chloro-4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propan-2-ol
CID 68792294
[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate
CID 91337523
1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate
CID 174977604
2-[4-[9-[3,4-bis(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate;[3-[2-[4-[9-[4-[2-[2,3-di(prop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate;[2-hydroxy-3-[2-[4-[9-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 162097512
[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658590
[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 88562548
[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159166043
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid
CID 90926024
1-[4-[9-[4-[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;[1-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate;prop-2-enoyl chloride
CID 161354777
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate?
The IUPAC name of [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate (CID 90959934) is [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(C2(c3ccc(OCC(C)(OC(=O)C=C)SCCSC)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl)CSCCSC.
What is the InChIKey of [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate?
The InChIKey is HIGJSEDNOSUZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2O6S4/c1-6-40(46)50-31(27-54-22-20-52-4)26-48-38-18-16-29(24-36(38)44)43(34-14-10-8-12-32(34)33-13-9-11-15-35(33)43)30-17-19-39(37(45)25-30)49-28-42(3,51-41(47)7-2)55-23-21-53-5/h6-19,24-25,31H,1-2,20-23,26-28H2,3-5H3.
What are the key properties of [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate?
[1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate has a molecular weight of 855.99 g/mol, XLogP of 10.85, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-4-[9-[3-chloro-4-[2-(2-methylsulfanylethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-(2-methylsulfanylethylsulfanyl)propan-2-yl] prop-2-enoate is sourced from PubChem (CID 90959934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).