S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate

C38H37F2NO6S — CID 165040423

IUPACS-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate
SMILESCOc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC/C=C/CCCSC(C)=O
InChIInChI=1S/C38H37F2NO6S/c1-25(42)48-19-7-5-3-4-6-18-46-35-24-31-29(23-34(35)45-2)32(14-17-41-31)47-33-13-10-27(20-30(33)40)22-37(44)38(15-16-38)36(43)21-26-8-11-28(39)12-9-26/h3-4,8-14,17,20,23-24H,5-7,15-16,18-19,21-22H2,1-2H3/b4-3+
InChIKeyOAOGRCDLAWGIRT-ONEGZZNKSA-N
MW673.78 g/mol
LogP8.40
Rot. Bonds17

About S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate

S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate (PubChem CID 165040423) has the molecular formula C38H37F2NO6S and a molecular weight of 673.78 g/mol. Its IUPAC name is S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate
PubChem CID165040423
Molecular FormulaC38H37F2NO6S
Molecular Weight673.78 g/mol
Exact Mass673.23
IUPAC NameS-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate
SMILESCOc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC/C=C/CCCSC(C)=O
InChIInChI=1S/C38H37F2NO6S/c1-25(42)48-19-7-5-3-4-6-18-46-35-24-31-29(23-34(35)45-2)32(14-17-41-31)47-33-13-10-27(20-30(33)40)22-37(44)38(15-16-38)36(43)21-26-8-11-28(39)12-9-26/h3-4,8-14,17,20,23-24H,5-7,15-16,18-19,21-22H2,1-2H3/b4-3+
InChIKeyOAOGRCDLAWGIRT-ONEGZZNKSA-N
XLogP8.40
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 164989958
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate
CID 157288765
2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
CID 165058470
1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone
CID 158701982
1-[1-[2-[3-fluoro-4-[6-methoxy-7-[[2-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 161191933
methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 158311198
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 157081405
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268
(3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one
CID 58170154
methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 159464647

Frequently Asked Questions

What is the IUPAC name of S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate?
The IUPAC name of S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate (CID 165040423) is S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate?
The canonical SMILES for S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC/C=C/CCCSC(C)=O.
What is the InChIKey of S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate?
The InChIKey is OAOGRCDLAWGIRT-ONEGZZNKSA-N. The full InChI is InChI=1S/C38H37F2NO6S/c1-25(42)48-19-7-5-3-4-6-18-46-35-24-31-29(23-34(35)45-2)32(14-17-41-31)47-33-13-10-27(20-30(33)40)22-37(44)38(15-16-38)36(43)21-26-8-11-28(39)12-9-26/h3-4,8-14,17,20,23-24H,5-7,15-16,18-19,21-22H2,1-2H3/b4-3+.
What are the key properties of S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate?
S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate has a molecular weight of 673.78 g/mol, XLogP of 8.40, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate is sourced from PubChem (CID 165040423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).