2-decoxy-6-(4-pentoxyphenyl)naphthalene

C31H42O2 — CID 22676996

IUPAC2-decoxy-6-(4-pentoxyphenyl)naphthalene
SMILESCCCCCCCCCCOc1ccc2cc(-c3ccc(OCCCCC)cc3)ccc2c1
InChIInChI=1S/C31H42O2/c1-3-5-7-8-9-10-11-13-23-33-31-21-18-28-24-27(14-15-29(28)25-31)26-16-19-30(20-17-26)32-22-12-6-4-2/h14-21,24-25H,3-13,22-23H2,1-2H3
InChIKeyOJTFJIPKIWLYCI-UHFFFAOYSA-N
MW446.68 g/mol
LogP9.60
Rot. Bonds16

About 2-decoxy-6-(4-pentoxyphenyl)naphthalene

2-decoxy-6-(4-pentoxyphenyl)naphthalene (PubChem CID 22676996) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 2-decoxy-6-(4-pentoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-decoxy-6-(4-pentoxyphenyl)naphthalene
PubChem CID22676996
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Name2-decoxy-6-(4-pentoxyphenyl)naphthalene
SMILESCCCCCCCCCCOc1ccc2cc(-c3ccc(OCCCCC)cc3)ccc2c1
InChIInChI=1S/C31H42O2/c1-3-5-7-8-9-10-11-13-23-33-31-21-18-28-24-27(14-15-29(28)25-31)26-16-19-30(20-17-26)32-22-12-6-4-2/h14-21,24-25H,3-13,22-23H2,1-2H3
InChIKeyOJTFJIPKIWLYCI-UHFFFAOYSA-N
XLogP9.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
CID 87769794
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-6-(4-pentoxyphenyl)naphthalene?
The IUPAC name of 2-decoxy-6-(4-pentoxyphenyl)naphthalene (CID 22676996) is 2-decoxy-6-(4-pentoxyphenyl)naphthalene.
What is the SMILES notation for 2-decoxy-6-(4-pentoxyphenyl)naphthalene?
The canonical SMILES for 2-decoxy-6-(4-pentoxyphenyl)naphthalene is CCCCCCCCCCOc1ccc2cc(-c3ccc(OCCCCC)cc3)ccc2c1.
What is the InChIKey of 2-decoxy-6-(4-pentoxyphenyl)naphthalene?
The InChIKey is OJTFJIPKIWLYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2/c1-3-5-7-8-9-10-11-13-23-33-31-21-18-28-24-27(14-15-29(28)25-31)26-16-19-30(20-17-26)32-22-12-6-4-2/h14-21,24-25H,3-13,22-23H2,1-2H3.
What are the key properties of 2-decoxy-6-(4-pentoxyphenyl)naphthalene?
2-decoxy-6-(4-pentoxyphenyl)naphthalene has a molecular weight of 446.68 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-6-(4-pentoxyphenyl)naphthalene is sourced from PubChem (CID 22676996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).