4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene

C48H70O2 — CID 167643025

IUPAC4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccc(C=Cc3ccc(C)c(C)c3)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C48H70O2/c1-5-7-9-11-13-15-17-19-21-23-37-49-47-36-35-46(40-48(47)50-38-24-22-20-18-16-14-12-10-8-6-2)34-32-44-29-27-43(28-30-44)31-33-45-26-25-41(3)42(4)39-45/h25-36,39-40H,5-24,37-38H2,1-4H3
InChIKeyDRQAWVWRZZGBGE-UHFFFAOYSA-N
MW679.09 g/mol
LogP15.24
Rot. Bonds28

About 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene

4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene (PubChem CID 167643025) has the molecular formula C48H70O2 and a molecular weight of 679.09 g/mol. Its IUPAC name is 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
PubChem CID167643025
Molecular FormulaC48H70O2
Molecular Weight679.09 g/mol
Exact Mass678.54
IUPAC Name4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccc(C=Cc3ccc(C)c(C)c3)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C48H70O2/c1-5-7-9-11-13-15-17-19-21-23-37-49-47-36-35-46(40-48(47)50-38-24-22-20-18-16-14-12-10-8-6-2)34-32-44-29-27-43(28-30-44)31-33-45-26-25-41(3)42(4)39-45/h25-36,39-40H,5-24,37-38H2,1-4H3
InChIKeyDRQAWVWRZZGBGE-UHFFFAOYSA-N
XLogP15.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 515.24
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

tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
CID 162476666
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
CID 59560822
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
CID 141141447
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
CID 176915558
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene (CID 167643025) is 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene is CCCCCCCCCCCCOc1ccc(C=Cc2ccc(C=Cc3ccc(C)c(C)c3)cc2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene?
The InChIKey is DRQAWVWRZZGBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70O2/c1-5-7-9-11-13-15-17-19-21-23-37-49-47-36-35-46(40-48(47)50-38-24-22-20-18-16-14-12-10-8-6-2)34-32-44-29-27-43(28-30-44)31-33-45-26-25-41(3)42(4)39-45/h25-36,39-40H,5-24,37-38H2,1-4H3.
What are the key properties of 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene?
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene has a molecular weight of 679.09 g/mol, XLogP of 15.24, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene is sourced from PubChem (CID 167643025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).