2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline

C81H74ClN5O7 — CID 159341977

IUPAC2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC.C(=C/c1ccccc1Cc1ncn[nH]1)\c1ccc(OCc2ccc3ccccc3n2)cc1.CC(=O)Cc1cccc(OCc2ccc(/C=C/c3ccccc3)cc2)c1.CCCC(Oc1ccccc1/C=C/c1ccc(COc2cnc3cc(Cl)ccc3c2)cc1)C(=O)O
InChIInChI=1S/C29H26ClNO4.C27H22N4O.C24H22O2.CH4/c1-2-5-28(29(32)33)35-27-7-4-3-6-22(27)13-12-20-8-10-21(11-9-20)19-34-25-16-23-14-15-24(30)17-26(23)31-18-25;1-2-7-23(17-27-28-19-29-31-27)21(5-1)12-9-20-10-15-25(16-11-20)32-18-24-14-13-22-6-3-4-8-26(22)30-24;1-19(25)16-23-8-5-9-24(17-23)26-18-22-14-12-21(13-15-22)11-10-20-6-3-2-4-7-20;/h3-4,6-18,28H,2,5,19H2,1H3,(H,32,33);1-16,19H,17-18H2,(H,28,29,31);2-15,17H,16,18H2,1H3;1H4/b13-12+;12-9+;11-10+;
InChIKeyLGGDNAMXCUNJNG-SCQAZSSISA-N
MW1264.96 g/mol
LogP19.17
Rot. Bonds24

About 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline

2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 159341977) has the molecular formula C81H74ClN5O7 and a molecular weight of 1264.96 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID159341977
Molecular FormulaC81H74ClN5O7
Molecular Weight1264.96 g/mol
Exact Mass1263.53
IUPAC Name2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC.C(=C/c1ccccc1Cc1ncn[nH]1)\c1ccc(OCc2ccc3ccccc3n2)cc1.CC(=O)Cc1cccc(OCc2ccc(/C=C/c3ccccc3)cc2)c1.CCCC(Oc1ccccc1/C=C/c1ccc(COc2cnc3cc(Cl)ccc3c2)cc1)C(=O)O
InChIInChI=1S/C29H26ClNO4.C27H22N4O.C24H22O2.CH4/c1-2-5-28(29(32)33)35-27-7-4-3-6-22(27)13-12-20-8-10-21(11-9-20)19-34-25-16-23-14-15-24(30)17-26(23)31-18-25;1-2-7-23(17-27-28-19-29-31-27)21(5-1)12-9-20-10-15-25(16-11-20)32-18-24-14-13-22-6-3-4-8-26(22)30-24;1-19(25)16-23-8-5-9-24(17-23)26-18-22-14-12-21(13-15-22)11-10-20-6-3-2-4-7-20;/h3-4,6-18,28H,2,5,19H2,1H3,(H,32,33);1-16,19H,17-18H2,(H,28,29,31);2-15,17H,16,18H2,1H3;1H4/b13-12+;12-9+;11-10+;
InChIKeyLGGDNAMXCUNJNG-SCQAZSSISA-N
XLogP19.17
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.96
LogP ≤ 519.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 159341977) is 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline is C.C(=C/c1ccccc1Cc1ncn[nH]1)\c1ccc(OCc2ccc3ccccc3n2)cc1.CC(=O)Cc1cccc(OCc2ccc(/C=C/c3ccccc3)cc2)c1.CCCC(Oc1ccccc1/C=C/c1ccc(COc2cnc3cc(Cl)ccc3c2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is LGGDNAMXCUNJNG-SCQAZSSISA-N. The full InChI is InChI=1S/C29H26ClNO4.C27H22N4O.C24H22O2.CH4/c1-2-5-28(29(32)33)35-27-7-4-3-6-22(27)13-12-20-8-10-21(11-9-20)19-34-25-16-23-14-15-24(30)17-26(23)31-18-25;1-2-7-23(17-27-28-19-29-31-27)21(5-1)12-9-20-10-15-25(16-11-20)32-18-24-14-13-22-6-3-4-8-26(22)30-24;1-19(25)16-23-8-5-9-24(17-23)26-18-22-14-12-21(13-15-22)11-10-20-6-3-2-4-7-20;/h3-4,6-18,28H,2,5,19H2,1H3,(H,32,33);1-16,19H,17-18H2,(H,28,29,31);2-15,17H,16,18H2,1H3;1H4/b13-12+;12-9+;11-10+;.
What are the key properties of 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 1264.96 g/mol, XLogP of 19.17, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-[(7-chloroquinolin-3-yl)oxymethyl]phenyl]ethenyl]phenoxy]pentanoic acid;methane;1-[3-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]propan-2-one;2-[[4-[(E)-2-[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 159341977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).