3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol

C27H25ClN4O2 — CID 163672266

IUPAC3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol
SMILESOc1ccc(C#Cc2ccc(-c3nn[nH]n3)cc2CCCO/C2=C/C=C\CCCC=C2)c(Cl)c1
InChIInChI=1S/C27H25ClN4O2/c28-26-19-24(33)16-15-21(26)13-11-20-12-14-23(27-29-31-32-30-27)18-22(20)8-7-17-34-25-9-5-3-1-2-4-6-10-25/h3,5-6,9-10,12,14-16,18-19,33H,1-2,4,7-8,17H2,(H,29,30,31,32)/b5-3-,10-6?,25-9+
InChIKeyJDPCCZZAPJVNOB-JSDDYCPESA-N
MW472.98 g/mol
LogP5.75
Rot. Bonds6

About 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol

3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol (PubChem CID 163672266) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol
PubChem CID163672266
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol
SMILESOc1ccc(C#Cc2ccc(-c3nn[nH]n3)cc2CCCO/C2=C/C=C\CCCC=C2)c(Cl)c1
InChIInChI=1S/C27H25ClN4O2/c28-26-19-24(33)16-15-21(26)13-11-20-12-14-23(27-29-31-32-30-27)18-22(20)8-7-17-34-25-9-5-3-1-2-4-6-10-25/h3,5-6,9-10,12,14-16,18-19,33H,1-2,4,7-8,17H2,(H,29,30,31,32)/b5-3-,10-6?,25-9+
InChIKeyJDPCCZZAPJVNOB-JSDDYCPESA-N
XLogP5.75
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol?
The IUPAC name of 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol (CID 163672266) is 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol.
What is the SMILES notation for 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol?
The canonical SMILES for 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol is Oc1ccc(C#Cc2ccc(-c3nn[nH]n3)cc2CCCO/C2=C/C=C\CCCC=C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol?
The InChIKey is JDPCCZZAPJVNOB-JSDDYCPESA-N. The full InChI is InChI=1S/C27H25ClN4O2/c28-26-19-24(33)16-15-21(26)13-11-20-12-14-23(27-29-31-32-30-27)18-22(20)8-7-17-34-25-9-5-3-1-2-4-6-10-25/h3,5-6,9-10,12,14-16,18-19,33H,1-2,4,7-8,17H2,(H,29,30,31,32)/b5-3-,10-6?,25-9+.
What are the key properties of 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol?
3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol has a molecular weight of 472.98 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[2-[3-[(1E,3Z)-cyclonona-1,3,8-trien-1-yl]oxypropyl]-4-(2H-tetrazol-5-yl)phenyl]ethynyl]phenol is sourced from PubChem (CID 163672266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).