[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'}

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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).