(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene

C31H34F2N2O2 — CID 101091271

IUPAC(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
SMILESCCCCCCCOc1ccc(C#Cc2ccc(/N=N/c3ccc(OCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C31H34F2N2O2/c1-3-5-7-8-9-23-37-29-21-14-25(30(32)31(29)33)13-10-24-11-15-26(16-12-24)34-35-27-17-19-28(20-18-27)36-22-6-4-2/h11-12,14-21H,3-9,22-23H2,1-2H3/b35-34+
InChIKeyUXPDYXHRMWNRDY-XAHDOWKMSA-N
MW504.62 g/mol
LogP9.31
Rot. Bonds13

About (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene

(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene (PubChem CID 101091271) has the molecular formula C31H34F2N2O2 and a molecular weight of 504.62 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
PubChem CID101091271
Molecular FormulaC31H34F2N2O2
Molecular Weight504.62 g/mol
Exact Mass504.26
IUPAC Name(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
SMILESCCCCCCCOc1ccc(C#Cc2ccc(/N=N/c3ccc(OCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C31H34F2N2O2/c1-3-5-7-8-9-23-37-29-21-14-25(30(32)31(29)33)13-10-24-11-15-26(16-12-24)34-35-27-17-19-28(20-18-27)36-22-6-4-2/h11-12,14-21H,3-9,22-23H2,1-2H3/b35-34+
InChIKeyUXPDYXHRMWNRDY-XAHDOWKMSA-N
XLogP9.31
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene
CID 101091223
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
bis(4-heptoxyphenyl)diazene
CID 13087198
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole
CID 163208164
3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 101215302
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene?
The IUPAC name of (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene (CID 101091271) is (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene.
What is the SMILES notation for (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene?
The canonical SMILES for (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene is CCCCCCCOc1ccc(C#Cc2ccc(/N=N/c3ccc(OCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene?
The InChIKey is UXPDYXHRMWNRDY-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H34F2N2O2/c1-3-5-7-8-9-23-37-29-21-14-25(30(32)31(29)33)13-10-24-11-15-26(16-12-24)34-35-27-17-19-28(20-18-27)36-22-6-4-2/h11-12,14-21H,3-9,22-23H2,1-2H3/b35-34+.
What are the key properties of (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene?
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene has a molecular weight of 504.62 g/mol, XLogP of 9.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene is sourced from PubChem (CID 101091271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).