2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene

C50H72O2 — CID 89086695

IUPAC2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
SMILESC/C=C/c1cc(OC)c(/C=C/c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)cc1OCC(CC)CCCC
InChIInChI=1S/C50H72O2/c1-8-13-16-18-20-22-32-50(33-23-21-19-17-14-9-2)46-34-39(6)26-30-44(46)45-31-28-41(35-47(45)50)27-29-43-37-49(42(24-11-4)36-48(43)51-7)52-38-40(12-5)25-15-10-3/h11,24,26-31,34-37,40H,8-10,12-23,25,32-33,38H2,1-7H3/b24-11+,29-27+
InChIKeyJYVUBAFIUGAEGO-OJEFAINQSA-N
MW705.12 g/mol
LogP15.57
Rot. Bonds25

About 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene

2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene (PubChem CID 89086695) has the molecular formula C50H72O2 and a molecular weight of 705.12 g/mol. Its IUPAC name is 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
PubChem CID89086695
Molecular FormulaC50H72O2
Molecular Weight705.12 g/mol
Exact Mass704.55
IUPAC Name2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
SMILESC/C=C/c1cc(OC)c(/C=C/c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)cc1OCC(CC)CCCC
InChIInChI=1S/C50H72O2/c1-8-13-16-18-20-22-32-50(33-23-21-19-17-14-9-2)46-34-39(6)26-30-44(46)45-31-28-41(35-47(45)50)27-29-43-37-49(42(24-11-4)36-48(43)51-7)52-38-40(12-5)25-15-10-3/h11,24,26-31,34-37,40H,8-10,12-23,25,32-33,38H2,1-7H3/b24-11+,29-27+
InChIKeyJYVUBAFIUGAEGO-OJEFAINQSA-N
XLogP15.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.12
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene
CID 58720454
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614
2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
CID 59348469
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne
CID 159440887
16-(2,5-ditert-butylphenyl)-5-[[2-[(E)-2-[5-(2-ethylhexoxy)-2-methyl-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9-octylfluoren-9-yl]methyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 87523700
5-[(E)-2-[2-(2-ethylhexoxy)-5-methoxy-4-[(E)-2-(5-pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaenyl)ethenyl]phenyl]ethenyl]pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaene
CID 100987707
2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58058482
4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 143348020
[4-(2-ethylhexoxy)-2-methyl-5-[(E)-prop-1-enyl]phenyl]methanol
CID 58421247
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
CID 135816764

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?
The IUPAC name of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene (CID 89086695) is 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene.
What is the SMILES notation for 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?
The canonical SMILES for 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene is C/C=C/c1cc(OC)c(/C=C/c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)cc1OCC(CC)CCCC.
What is the InChIKey of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?
The InChIKey is JYVUBAFIUGAEGO-OJEFAINQSA-N. The full InChI is InChI=1S/C50H72O2/c1-8-13-16-18-20-22-32-50(33-23-21-19-17-14-9-2)46-34-39(6)26-30-44(46)45-31-28-41(35-47(45)50)27-29-43-37-49(42(24-11-4)36-48(43)51-7)52-38-40(12-5)25-15-10-3/h11,24,26-31,34-37,40H,8-10,12-23,25,32-33,38H2,1-7H3/b24-11+,29-27+.
What are the key properties of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene has a molecular weight of 705.12 g/mol, XLogP of 15.57, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene is sourced from PubChem (CID 89086695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).