7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene

C37H50O — CID 70303959

IUPAC7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C2(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C37H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-30-38-34-27-23-26-33(31-34)37(32-24-18-17-19-25-32)35-28-20-21-29-36(35)37/h17-21,23-29,31H,2-16,22,30H2,1H3
InChIKeyPYWVZCLZOLFGPM-UHFFFAOYSA-N
MW510.81 g/mol
LogP11.02
Rot. Bonds20

About 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene

7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 70303959) has the molecular formula C37H50O and a molecular weight of 510.81 g/mol. Its IUPAC name is 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID70303959
Molecular FormulaC37H50O
Molecular Weight510.81 g/mol
Exact Mass510.39
IUPAC Name7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C2(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C37H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-30-38-34-27-23-26-33(31-34)37(32-24-18-17-19-25-32)35-28-20-21-29-36(35)37/h17-21,23-29,31H,2-16,22,30H2,1H3
InChIKeyPYWVZCLZOLFGPM-UHFFFAOYSA-N
XLogP11.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
pentoxybenzene;undecane
CID 174778179
4-[9-[3-[4-[3-[9-(4-hydroxyphenyl)fluoren-9-yl]phenoxy]butoxy]phenyl]fluoren-9-yl]phenol
CID 118667876
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
3-dodecoxyphenol
CID 15719132
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
sodium 3-octoxyphenolate
CID 159078373

Frequently Asked Questions

What is the IUPAC name of 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene (CID 70303959) is 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene is CCCCCCCCCCCCCCCCCCOc1cccc(C2(c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is PYWVZCLZOLFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-30-38-34-27-23-26-33(31-34)37(32-24-18-17-19-25-32)35-28-20-21-29-36(35)37/h17-21,23-29,31H,2-16,22,30H2,1H3.
What are the key properties of 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 510.81 g/mol, XLogP of 11.02, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 70303959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).