3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol

C31H27NO3 — CID 102524621

IUPAC3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol
SMILESOc1cc2ccccc2cc1OCCCCOc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C31H27NO3/c33-30-21-25-8-1-2-9-26(25)22-31(30)35-20-6-5-19-34-28-17-12-23(13-18-28)11-15-27-16-14-24-7-3-4-10-29(24)32-27/h1-4,7-18,21-22,33H,5-6,19-20H2/b15-11+
InChIKeyFRBIYCGDJMQPNE-RVDMUPIBSA-N
MW461.56 g/mol
LogP7.50
Rot. Bonds9

About 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol

3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol (PubChem CID 102524621) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol.

Molecular Properties

Compound Name3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol
PubChem CID102524621
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol
SMILESOc1cc2ccccc2cc1OCCCCOc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C31H27NO3/c33-30-21-25-8-1-2-9-26(25)22-31(30)35-20-6-5-19-34-28-17-12-23(13-18-28)11-15-27-16-14-24-7-3-4-10-29(24)32-27/h1-4,7-18,21-22,33H,5-6,19-20H2/b15-11+
InChIKeyFRBIYCGDJMQPNE-RVDMUPIBSA-N
XLogP7.50
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol?
The IUPAC name of 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol (CID 102524621) is 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol.
What is the SMILES notation for 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol?
The canonical SMILES for 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol is Oc1cc2ccccc2cc1OCCCCOc1ccc(/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol?
The InChIKey is FRBIYCGDJMQPNE-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H27NO3/c33-30-21-25-8-1-2-9-26(25)22-31(30)35-20-6-5-19-34-28-17-12-23(13-18-28)11-15-27-16-14-24-7-3-4-10-29(24)32-27/h1-4,7-18,21-22,33H,5-6,19-20H2/b15-11+.
What are the key properties of 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol?
3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol has a molecular weight of 461.56 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]butoxy]naphthalen-2-ol is sourced from PubChem (CID 102524621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).