5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one

C42H47NO2 — CID 90752879

IUPAC5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESO=C1C=C(Oc2cccc(-c3ccc(CCCC4CCCC(CCCc5ccncc5)CC4)cc3)c2)c2ccccc2CCC1
InChIInChI=1S/C42H47NO2/c44-39-17-6-15-37-14-1-2-19-41(37)42(31-39)45-40-18-7-16-38(30-40)36-24-22-34(23-25-36)12-4-10-32-8-3-9-33(21-20-32)11-5-13-35-26-28-43-29-27-35/h1-2,7,14,16,18-19,22-33H,3-6,8-13,15,17,20-21H2
InChIKeyBBRYLTZLTGXTBU-UHFFFAOYSA-N
MW597.84 g/mol
LogP10.62
Rot. Bonds11

About 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one

5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one (PubChem CID 90752879) has the molecular formula C42H47NO2 and a molecular weight of 597.84 g/mol. Its IUPAC name is 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one.

Molecular Properties

Compound Name5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
PubChem CID90752879
Molecular FormulaC42H47NO2
Molecular Weight597.84 g/mol
Exact Mass597.36
IUPAC Name5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESO=C1C=C(Oc2cccc(-c3ccc(CCCC4CCCC(CCCc5ccncc5)CC4)cc3)c2)c2ccccc2CCC1
InChIInChI=1S/C42H47NO2/c44-39-17-6-15-37-14-1-2-19-41(37)42(31-39)45-40-18-7-16-38(30-40)36-24-22-34(23-25-36)12-4-10-32-8-3-9-33(21-20-32)11-5-13-35-26-28-43-29-27-35/h1-2,7,14,16,18-19,22-33H,3-6,8-13,15,17,20-21H2
InChIKeyBBRYLTZLTGXTBU-UHFFFAOYSA-N
XLogP10.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The IUPAC name of 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one (CID 90752879) is 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one.
What is the SMILES notation for 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The canonical SMILES for 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one is O=C1C=C(Oc2cccc(-c3ccc(CCCC4CCCC(CCCc5ccncc5)CC4)cc3)c2)c2ccccc2CCC1.
What is the InChIKey of 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The InChIKey is BBRYLTZLTGXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47NO2/c44-39-17-6-15-37-14-1-2-19-41(37)42(31-39)45-40-18-7-16-38(30-40)36-24-22-34(23-25-36)12-4-10-32-8-3-9-33(21-20-32)11-5-13-35-26-28-43-29-27-35/h1-2,7,14,16,18-19,22-33H,3-6,8-13,15,17,20-21H2.
What are the key properties of 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one has a molecular weight of 597.84 g/mol, XLogP of 10.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one is sourced from PubChem (CID 90752879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).