6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene

C32H35NO3S — CID 142806109

IUPAC6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene
SMILESC=C(C)S(=O)(=O)Cc1ccccc1COc1cccc(-c2cc(C(C)C)cc3cccnc23)c1.C=CC
InChIInChI=1S/C29H29NO3S.C3H6/c1-20(2)26-15-23-12-8-14-30-29(23)28(17-26)22-11-7-13-27(16-22)33-18-24-9-5-6-10-25(24)19-34(31,32)21(3)4;1-3-2/h5-17,20H,3,18-19H2,1-2,4H3;3H,1H2,2H3
InChIKeyNOIVLGYYQRFTGT-UHFFFAOYSA-N
MW513.70 g/mol
LogP8.24
Rot. Bonds8

About 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene

6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene (PubChem CID 142806109) has the molecular formula C32H35NO3S and a molecular weight of 513.70 g/mol. Its IUPAC name is 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene.

Molecular Properties

Compound Name6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene
PubChem CID142806109
Molecular FormulaC32H35NO3S
Molecular Weight513.70 g/mol
Exact Mass513.23
IUPAC Name6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene
SMILESC=C(C)S(=O)(=O)Cc1ccccc1COc1cccc(-c2cc(C(C)C)cc3cccnc23)c1.C=CC
InChIInChI=1S/C29H29NO3S.C3H6/c1-20(2)26-15-23-12-8-14-30-29(23)28(17-26)22-11-7-13-27(16-22)33-18-24-9-5-6-10-25(24)19-34(31,32)21(3)4;1-3-2/h5-17,20H,3,18-19H2,1-2,4H3;3H,1H2,2H3
InChIKeyNOIVLGYYQRFTGT-UHFFFAOYSA-N
XLogP8.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]aniline
CID 142806094
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
CID 10309647
8-phenyl-6-propan-2-ylquinoline
CID 15295265
hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
CID 10288042
methyl 3-(6-propan-2-ylquinolin-8-yl)benzoate
CID 23202313
propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
CID 69019756
8-(3-nitrophenyl)-6-propan-2-ylquinoline;hydrochloride
CID 19381182
8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
CID 10215723
2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
CID 67565073
8-[3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenyl]-6-propan-2-ylquinoline
CID 22083707
8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
CID 10118879
N-(4-methylsulfonylphenyl)-N-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]propane-2-sulfonamide
CID 10152792

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene?
The IUPAC name of 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene (CID 142806109) is 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene.
What is the SMILES notation for 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene?
The canonical SMILES for 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene is C=C(C)S(=O)(=O)Cc1ccccc1COc1cccc(-c2cc(C(C)C)cc3cccnc23)c1.C=CC.
What is the InChIKey of 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene?
The InChIKey is NOIVLGYYQRFTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S.C3H6/c1-20(2)26-15-23-12-8-14-30-29(23)28(17-26)22-11-7-13-27(16-22)33-18-24-9-5-6-10-25(24)19-34(31,32)21(3)4;1-3-2/h5-17,20H,3,18-19H2,1-2,4H3;3H,1H2,2H3.
What are the key properties of 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene?
6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene has a molecular weight of 513.70 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene is sourced from PubChem (CID 142806109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).