3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate

C28H25ClNO3S- — CID 91934677

IUPAC3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate
SMILESO=C([O-])CCSC(CCc1ccccc1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H26ClNO3S/c29-23-12-10-21-11-13-24(30-26(21)18-23)19-33-25-8-4-7-22(17-25)27(34-16-15-28(31)32)14-9-20-5-2-1-3-6-20/h1-8,10-13,17-18,27H,9,14-16,19H2,(H,31,32)/p-1
InChIKeyHGPNOCWAHWOYFE-UHFFFAOYSA-M
MW491.03 g/mol
LogP6.01
Rot. Bonds11

About 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate

3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate (PubChem CID 91934677) has the molecular formula C28H25ClNO3S- and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate.

Molecular Properties

Compound Name3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate
PubChem CID91934677
Molecular FormulaC28H25ClNO3S-
Molecular Weight491.03 g/mol
Exact Mass490.12
IUPAC Name3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate
SMILESO=C([O-])CCSC(CCc1ccccc1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H26ClNO3S/c29-23-12-10-21-11-13-24(30-26(21)18-23)19-33-25-8-4-7-22(17-25)27(34-16-15-28(31)32)14-9-20-5-2-1-3-6-20/h1-8,10-13,17-18,27H,9,14-16,19H2,(H,31,32)/p-1
InChIKeyHGPNOCWAHWOYFE-UHFFFAOYSA-M
XLogP6.01
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid
CID 19767766
2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid
CID 19767743
(2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate
CID 91934678
2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate
CID 91934683
sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate
CID 23698724
3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide
CID 19767926
3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
CID 22848873
2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
CID 139606593
disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)
CID 139642614
2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide
CID 70422381
methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate
CID 10743848
CID 86748754
CID 86748754

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate?
The IUPAC name of 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate (CID 91934677) is 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate.
What is the SMILES notation for 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate?
The canonical SMILES for 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate is O=C([O-])CCSC(CCc1ccccc1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate?
The InChIKey is HGPNOCWAHWOYFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26ClNO3S/c29-23-12-10-21-11-13-24(30-26(21)18-23)19-33-25-8-4-7-22(17-25)27(34-16-15-28(31)32)14-9-20-5-2-1-3-6-20/h1-8,10-13,17-18,27H,9,14-16,19H2,(H,31,32)/p-1.
What are the key properties of 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate?
3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate has a molecular weight of 491.03 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate is sourced from PubChem (CID 91934677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).