4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile

C32H29ClFN3O5S2 — CID 148500171

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile (PubChem CID 148500171) has the molecular formula C32H29ClFN3O5S2 and a molecular weight of 654.19 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile
• PubChem CID: 148500171
• Molecular Formula: C32H29ClFN3O5S2
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.12
• IUPAC Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(OC[C@H](O)CO)c(CC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C32H29ClFN3O5S2/c33-28-11-23(4-5-30(28)41-17-19-2-1-3-22(34)8-19)37-32-21(14-35)15-36-29-13-31(42-18-25(40)16-38)20(10-27(29)32)9-24(39)12-26-6-7-43-44-26/h1-5,8,10-11,13,15,25-26,38,40H,6-7,9,12,16-18H2,(H,36,37)/t25-,26?/m1/s1
• InChIKey: MKMMXYBXGDNAFM-DCWQJPKNSA-N
• XLogP: 6.61
• TPSA: 124.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile (CID 148500171) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(OC[C@H](O)CO)c(CC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile?

The InChIKey is MKMMXYBXGDNAFM-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H29ClFN3O5S2/c33-28-11-23(4-5-30(28)41-17-19-2-1-3-22(34)8-19)37-32-21(14-35)15-36-29-13-31(42-18-25(40)16-38)20(10-27(29)32)9-24(39)12-26-6-7-43-44-26/h1-5,8,10-11,13,15,25-26,38,40H,6-7,9,12,16-18H2,(H,36,37)/t25-,26?/m1/s1.

What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile?

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile has a molecular weight of 654.19 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(2R)-2,3-dihydroxypropoxy]-6-[3-(dithiolan-3-yl)-2-oxopropyl]quinoline-3-carbonitrile is sourced from PubChem (CID 148500171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).