1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene

C50H78O3 — CID 67863522

IUPAC1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
SMILESCCCCCOc1ccc(C(=CCOCC=C(c2ccc(OCCCCC)cc2)C2CCC(CCCCC)CC2)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C50H78O3/c1-5-9-13-17-41-19-23-43(24-20-41)49(45-27-31-47(32-28-45)52-37-15-11-7-3)35-39-51-40-36-50(44-25-21-42(22-26-44)18-14-10-6-2)46-29-33-48(34-30-46)53-38-16-12-8-4/h27-36,41-44H,5-26,37-40H2,1-4H3
InChIKeyWRJMMODALODXSS-UHFFFAOYSA-N
MW727.17 g/mol
LogP15.08
Rot. Bonds26

About 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene

1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene (PubChem CID 67863522) has the molecular formula C50H78O3 and a molecular weight of 727.17 g/mol. Its IUPAC name is 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene.

Molecular Properties

Compound Name1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
PubChem CID67863522
Molecular FormulaC50H78O3
Molecular Weight727.17 g/mol
Exact Mass726.60
IUPAC Name1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
SMILESCCCCCOc1ccc(C(=CCOCC=C(c2ccc(OCCCCC)cc2)C2CCC(CCCCC)CC2)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C50H78O3/c1-5-9-13-17-41-19-23-43(24-20-41)49(45-27-31-47(32-28-45)52-37-15-11-7-3)35-39-51-40-36-50(44-25-21-42(22-26-44)18-14-10-6-2)46-29-33-48(34-30-46)53-38-16-12-8-4/h27-36,41-44H,5-26,37-40H2,1-4H3
InChIKeyWRJMMODALODXSS-UHFFFAOYSA-N
XLogP15.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptylcyclohexyl)-4-[3-[3-[4-(4-heptylcyclohexyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
CID 173360498
1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene
CID 67863597
4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene
CID 67863612
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
4-butoxy-N'-(4-pentylcyclohexanecarbonyl)benzohydrazide
CID 3093891
4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile
CID 67863775
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
The IUPAC name of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene (CID 67863522) is 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene.
What is the SMILES notation for 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
The canonical SMILES for 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene is CCCCCOc1ccc(C(=CCOCC=C(c2ccc(OCCCCC)cc2)C2CCC(CCCCC)CC2)C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
The InChIKey is WRJMMODALODXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O3/c1-5-9-13-17-41-19-23-43(24-20-41)49(45-27-31-47(32-28-45)52-37-15-11-7-3)35-39-51-40-36-50(44-25-21-42(22-26-44)18-14-10-6-2)46-29-33-48(34-30-46)53-38-16-12-8-4/h27-36,41-44H,5-26,37-40H2,1-4H3.
What are the key properties of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene has a molecular weight of 727.17 g/mol, XLogP of 15.08, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene is sourced from PubChem (CID 67863522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).