2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine

C74H76F2N4O6 — CID 102215453

IUPAC2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine
SMILESCCCCOc1ccc(-c2ncc(-c3ccc(OCCCCCCCOc4ccc5ccccc5c4-c4c(OCCCCCCCOc5ccc(-c6cnc(-c7ccc(OCCCC)cc7F)nc6)cc5)ccc5ccccc45)cc3)cn2)c(F)c1
InChIInChI=1S/C74H76F2N4O6/c1-3-5-41-83-61-35-37-65(67(75)47-61)73-77-49-57(50-78-73)53-25-31-59(32-26-53)81-43-17-9-7-11-19-45-85-69-39-29-55-21-13-15-23-63(55)71(69)72-64-24-16-14-22-56(64)30-40-70(72)86-46-20-12-8-10-18-44-82-60-33-27-54(28-34-60)58-51-79-74(80-52-58)66-38-36-62(48-68(66)76)84-42-6-4-2/h13-16,21-40,47-52H,3-12,17-20,41-46H2,1-2H3
InChIKeyWEIAPRPNSACYLH-UHFFFAOYSA-N
MW1155.44 g/mol
LogP19.36
Rot. Bonds33

About 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine

2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine (PubChem CID 102215453) has the molecular formula C74H76F2N4O6 and a molecular weight of 1155.44 g/mol. Its IUPAC name is 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine
PubChem CID102215453
Molecular FormulaC74H76F2N4O6
Molecular Weight1155.44 g/mol
Exact Mass1154.57
IUPAC Name2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine
SMILESCCCCOc1ccc(-c2ncc(-c3ccc(OCCCCCCCOc4ccc5ccccc5c4-c4c(OCCCCCCCOc5ccc(-c6cnc(-c7ccc(OCCCC)cc7F)nc6)cc5)ccc5ccccc45)cc3)cn2)c(F)c1
InChIInChI=1S/C74H76F2N4O6/c1-3-5-41-83-61-35-37-65(67(75)47-61)73-77-49-57(50-78-73)53-25-31-59(32-26-53)81-43-17-9-7-11-19-45-85-69-39-29-55-21-13-15-23-63(55)71(69)72-64-24-16-14-22-56(64)30-40-70(72)86-46-20-12-8-10-18-44-82-60-33-27-54(28-34-60)58-51-79-74(80-52-58)66-38-36-62(48-68(66)76)84-42-6-4-2/h13-16,21-40,47-52H,3-12,17-20,41-46H2,1-2H3
InChIKeyWEIAPRPNSACYLH-UHFFFAOYSA-N
XLogP19.36
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.44
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine with MolForge

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Related Compounds

2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
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[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449
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CID 19386230
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
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CID 100970086
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]-[1-[2-[[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazene
CID 102112802
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CID 14618837
2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
CID 177460870
2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
CID 102431433
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine?
The IUPAC name of 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine (CID 102215453) is 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine.
What is the SMILES notation for 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine?
The canonical SMILES for 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine is CCCCOc1ccc(-c2ncc(-c3ccc(OCCCCCCCOc4ccc5ccccc5c4-c4c(OCCCCCCCOc5ccc(-c6cnc(-c7ccc(OCCCC)cc7F)nc6)cc5)ccc5ccccc45)cc3)cn2)c(F)c1.
What is the InChIKey of 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine?
The InChIKey is WEIAPRPNSACYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76F2N4O6/c1-3-5-41-83-61-35-37-65(67(75)47-61)73-77-49-57(50-78-73)53-25-31-59(32-26-53)81-43-17-9-7-11-19-45-85-69-39-29-55-21-13-15-23-63(55)71(69)72-64-24-16-14-22-56(64)30-40-70(72)86-46-20-12-8-10-18-44-82-60-33-27-54(28-34-60)58-51-79-74(80-52-58)66-38-36-62(48-68(66)76)84-42-6-4-2/h13-16,21-40,47-52H,3-12,17-20,41-46H2,1-2H3.
What are the key properties of 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine?
2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine has a molecular weight of 1155.44 g/mol, XLogP of 19.36, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine is sourced from PubChem (CID 102215453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).