(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one

C27H33F2NOS3 — CID 44623338

IUPAC(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCSCCCSCCCSCCC2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H33F2NOS3/c28-24-19-23(20-25(29)21-24)27(31)10-7-22-5-8-26(9-6-22)30-11-1-13-32-15-3-17-34-18-4-16-33-14-2-12-30/h5-10,19-21H,1-4,11-18H2/b10-7+
InChIKeyKSGROTLOOZEEEF-JXMROGBWSA-N
MW521.76 g/mol
LogP7.44
Rot. Bonds4

About (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one

(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one (PubChem CID 44623338) has the molecular formula C27H33F2NOS3 and a molecular weight of 521.76 g/mol. Its IUPAC name is (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one
PubChem CID44623338
Molecular FormulaC27H33F2NOS3
Molecular Weight521.76 g/mol
Exact Mass521.17
IUPAC Name(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCSCCCSCCCSCCC2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H33F2NOS3/c28-24-19-23(20-25(29)21-24)27(31)10-7-22-5-8-26(9-6-22)30-11-1-13-32-15-3-17-34-18-4-16-33-14-2-12-30/h5-10,19-21H,1-4,11-18H2/b10-7+
InChIKeyKSGROTLOOZEEEF-JXMROGBWSA-N
XLogP7.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 155385825
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
13-phenyl-1,5,9-trithia-13-azacyclohexadecane
CID 44623274
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one (CID 44623338) is (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCSCCCSCCCSCCC2)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one?
The InChIKey is KSGROTLOOZEEEF-JXMROGBWSA-N. The full InChI is InChI=1S/C27H33F2NOS3/c28-24-19-23(20-25(29)21-24)27(31)10-7-22-5-8-26(9-6-22)30-11-1-13-32-15-3-17-34-18-4-16-33-14-2-12-30/h5-10,19-21H,1-4,11-18H2/b10-7+.
What are the key properties of (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one?
(E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one has a molecular weight of 521.76 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-difluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 44623338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).