N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene

C63H65N3O10S — CID 142024021

IUPACN-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene
SMILESC=CC.CC.CC.COc1cc(C(=O)NS(=O)c2ccccc2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C31H26N2O5S.C25H21NO5.C3H6.2C2H6/c1-36-30-18-23(31(34)33-39(35)28-11-3-2-4-12-28)14-15-24(30)20-37-26-9-7-10-27(19-26)38-21-25-17-16-22-8-5-6-13-29(22)32-25;1-29-24-13-18(25(27)28)9-10-19(24)15-30-21-6-4-7-22(14-21)31-16-20-12-11-17-5-2-3-8-23(17)26-20;1-3-2;2*1-2/h2-19H,20-21H2,1H3,(H,33,34);2-14H,15-16H2,1H3,(H,27,28);3H,1H2,2H3;2*1-2H3
InChIKeyBKSZPJCWTMDFFN-UHFFFAOYSA-N
MW1056.29 g/mol
LogP14.20
Rot. Bonds18

About N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene

N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene (PubChem CID 142024021) has the molecular formula C63H65N3O10S and a molecular weight of 1056.29 g/mol. Its IUPAC name is N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene.

Molecular Properties

Compound NameN-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene
PubChem CID142024021
Molecular FormulaC63H65N3O10S
Molecular Weight1056.29 g/mol
Exact Mass1055.44
IUPAC NameN-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene
SMILESC=CC.CC.CC.COc1cc(C(=O)NS(=O)c2ccccc2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C31H26N2O5S.C25H21NO5.C3H6.2C2H6/c1-36-30-18-23(31(34)33-39(35)28-11-3-2-4-12-28)14-15-24(30)20-37-26-9-7-10-27(19-26)38-21-25-17-16-22-8-5-6-13-29(22)32-25;1-29-24-13-18(25(27)28)9-10-19(24)15-30-21-6-4-7-22(14-21)31-16-20-12-11-17-5-2-3-8-23(17)26-20;1-3-2;2*1-2/h2-19H,20-21H2,1H3,(H,33,34);2-14H,15-16H2,1H3,(H,27,28);3H,1H2,2H3;2*1-2H3
InChIKeyBKSZPJCWTMDFFN-UHFFFAOYSA-N
XLogP14.20
TPSA164.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.29
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene?
The IUPAC name of N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene (CID 142024021) is N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene.
What is the SMILES notation for N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene?
The canonical SMILES for N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene is C=CC.CC.CC.COc1cc(C(=O)NS(=O)c2ccccc2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene?
The InChIKey is BKSZPJCWTMDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S.C25H21NO5.C3H6.2C2H6/c1-36-30-18-23(31(34)33-39(35)28-11-3-2-4-12-28)14-15-24(30)20-37-26-9-7-10-27(19-26)38-21-25-17-16-22-8-5-6-13-29(22)32-25;1-29-24-13-18(25(27)28)9-10-19(24)15-30-21-6-4-7-22(14-21)31-16-20-12-11-17-5-2-3-8-23(17)26-20;1-3-2;2*1-2/h2-19H,20-21H2,1H3,(H,33,34);2-14H,15-16H2,1H3,(H,27,28);3H,1H2,2H3;2*1-2H3.
What are the key properties of N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene?
N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene has a molecular weight of 1056.29 g/mol, XLogP of 14.20, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfinyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;ethane;3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;prop-1-ene is sourced from PubChem (CID 142024021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).