ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate

C28H27BrO3S — CID 66987215

IUPACethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC/C=C2\c3ccccc3CCc3cc(Br)ccc32)cc1C
InChIInChI=1S/C28H27BrO3S/c1-3-31-28(30)18-32-27-13-11-23(16-19(27)2)33-15-14-26-24-7-5-4-6-20(24)8-9-21-17-22(29)10-12-25(21)26/h4-7,10-14,16-17H,3,8-9,15,18H2,1-2H3/b26-14+
InChIKeyHDOOGEVCDAEEMV-VULFUBBASA-N
MW523.49 g/mol
LogP7.02
Rot. Bonds7

About ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 66987215) has the molecular formula C28H27BrO3S and a molecular weight of 523.49 g/mol. Its IUPAC name is ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate
PubChem CID66987215
Molecular FormulaC28H27BrO3S
Molecular Weight523.49 g/mol
Exact Mass522.09
IUPAC Nameethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC/C=C2\c3ccccc3CCc3cc(Br)ccc32)cc1C
InChIInChI=1S/C28H27BrO3S/c1-3-31-28(30)18-32-27-13-11-23(16-19(27)2)33-15-14-26-24-7-5-4-6-20(24)8-9-21-17-22(29)10-12-25(21)26/h4-7,10-14,16-17H,3,8-9,15,18H2,1-2H3/b26-14+
InChIKeyHDOOGEVCDAEEMV-VULFUBBASA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
CID 101157474
CID 89085606
CID 89085606
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21102438
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
CID 71265392
2-(4-bromo-2-methylphenoxy)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]acetamide
CID 6117426
ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
CID 91169719
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 91315230
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate (CID 66987215) is ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SC/C=C2\c3ccccc3CCc3cc(Br)ccc32)cc1C.
What is the InChIKey of ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is HDOOGEVCDAEEMV-VULFUBBASA-N. The full InChI is InChI=1S/C28H27BrO3S/c1-3-31-28(30)18-32-27-13-11-23(16-19(27)2)33-15-14-26-24-7-5-4-6-20(24)8-9-21-17-22(29)10-12-25(21)26/h4-7,10-14,16-17H,3,8-9,15,18H2,1-2H3/b26-14+.
What are the key properties of ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 523.49 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 66987215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).