(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate

C92H118O14 — CID 102420063

IUPAC(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2OC(=O)CCCCCCOc2ccc3ccccc3c2-c2c(OCCCCCCC(=O)Oc3cc(OCCCCCCCC)ccc3C(=O)Oc3ccc(OCCCCCCCC)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C92H118O14/c1-5-9-13-17-23-35-63-97-73-49-53-75(54-50-73)103-91(95)81-59-57-77(99-65-37-25-19-15-11-7-3)69-85(81)105-87(93)45-29-21-27-39-67-101-83-61-47-71-41-31-33-43-79(71)89(83)90-80-44-34-32-42-72(80)48-62-84(90)102-68-40-28-22-30-46-88(94)106-86-70-78(100-66-38-26-20-16-12-8-4)58-60-82(86)92(96)104-76-55-51-74(52-56-76)98-64-36-24-18-14-10-6-2/h31-34,41-44,47-62,69-70H,5-30,35-40,45-46,63-68H2,1-4H3
InChIKeyRODWCWSRQHSEGC-UHFFFAOYSA-N
MW1447.94 g/mol
LogP24.93
Rot. Bonds55

About (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate

(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate (PubChem CID 102420063) has the molecular formula C92H118O14 and a molecular weight of 1447.94 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate
PubChem CID102420063
Molecular FormulaC92H118O14
Molecular Weight1447.94 g/mol
Exact Mass1446.85
IUPAC Name(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2OC(=O)CCCCCCOc2ccc3ccccc3c2-c2c(OCCCCCCC(=O)Oc3cc(OCCCCCCCC)ccc3C(=O)Oc3ccc(OCCCCCCCC)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C92H118O14/c1-5-9-13-17-23-35-63-97-73-49-53-75(54-50-73)103-91(95)81-59-57-77(99-65-37-25-19-15-11-7-3)69-85(81)105-87(93)45-29-21-27-39-67-101-83-61-47-71-41-31-33-43-79(71)89(83)90-80-44-34-32-42-72(80)48-62-84(90)102-68-40-28-22-30-46-88(94)106-86-70-78(100-66-38-26-20-16-12-8-4)58-60-82(86)92(96)104-76-55-51-74(52-56-76)98-64-36-24-18-14-10-6-2/h31-34,41-44,47-62,69-70H,5-30,35-40,45-46,63-68H2,1-4H3
InChIKeyRODWCWSRQHSEGC-UHFFFAOYSA-N
XLogP24.93
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.94
LogP ≤ 524.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate with MolForge

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Related Compounds

(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate
CID 10578462
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate?
The IUPAC name of (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate (CID 102420063) is (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate?
The canonical SMILES for (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCCC)cc2OC(=O)CCCCCCOc2ccc3ccccc3c2-c2c(OCCCCCCC(=O)Oc3cc(OCCCCCCCC)ccc3C(=O)Oc3ccc(OCCCCCCCC)cc3)ccc3ccccc23)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate?
The InChIKey is RODWCWSRQHSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H118O14/c1-5-9-13-17-23-35-63-97-73-49-53-75(54-50-73)103-91(95)81-59-57-77(99-65-37-25-19-15-11-7-3)69-85(81)105-87(93)45-29-21-27-39-67-101-83-61-47-71-41-31-33-43-79(71)89(83)90-80-44-34-32-42-72(80)48-62-84(90)102-68-40-28-22-30-46-88(94)106-86-70-78(100-66-38-26-20-16-12-8-4)58-60-82(86)92(96)104-76-55-51-74(52-56-76)98-64-36-24-18-14-10-6-2/h31-34,41-44,47-62,69-70H,5-30,35-40,45-46,63-68H2,1-4H3.
What are the key properties of (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate?
(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate has a molecular weight of 1447.94 g/mol, XLogP of 24.93, 55 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate is sourced from PubChem (CID 102420063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).