3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol

C30H28ClNO2 — CID 175882353

IUPAC3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol
SMILESCCc1ccccc1C1OC=CCC1(O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C30H28ClNO2/c1-2-22-8-3-4-10-27(22)29-30(33,17-6-18-34-29)24-9-5-7-21(19-24)11-15-26-16-13-23-12-14-25(31)20-28(23)32-26/h3-10,12-14,16,18-20,29,33H,2,11,15,17H2,1H3
InChIKeyJWAWGMAECORYPJ-UHFFFAOYSA-N
MW470.01 g/mol
LogP7.10
Rot. Bonds6

About 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol

3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol (PubChem CID 175882353) has the molecular formula C30H28ClNO2 and a molecular weight of 470.01 g/mol. Its IUPAC name is 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol.

Molecular Properties

Compound Name3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol
PubChem CID175882353
Molecular FormulaC30H28ClNO2
Molecular Weight470.01 g/mol
Exact Mass469.18
IUPAC Name3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol
SMILESCCc1ccccc1C1OC=CCC1(O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C30H28ClNO2/c1-2-22-8-3-4-10-27(22)29-30(33,17-6-18-34-29)24-9-5-7-21(19-24)11-15-26-16-13-23-12-14-25(31)20-28(23)32-26/h3-10,12-14,16,18-20,29,33H,2,11,15,17H2,1H3
InChIKeyJWAWGMAECORYPJ-UHFFFAOYSA-N
XLogP7.10
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol?
The IUPAC name of 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol (CID 175882353) is 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol.
What is the SMILES notation for 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol?
The canonical SMILES for 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol is CCc1ccccc1C1OC=CCC1(O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol?
The InChIKey is JWAWGMAECORYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO2/c1-2-22-8-3-4-10-27(22)29-30(33,17-6-18-34-29)24-9-5-7-21(19-24)11-15-26-16-13-23-12-14-25(31)20-28(23)32-26/h3-10,12-14,16,18-20,29,33H,2,11,15,17H2,1H3.
What are the key properties of 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol?
3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol has a molecular weight of 470.01 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-2-(2-ethylphenyl)-2,4-dihydropyran-3-ol is sourced from PubChem (CID 175882353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).