3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one

C40H36Br2Cl2N2O2S — CID 54224917

IUPAC3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CCCCC3)c(-c3ccccc3Br)c2Cl)c(Cl)c1-c1ccccc1Br)N1CCCCC1
InChIInChI=1S/C40H36Br2Cl2N2O2S/c41-31-13-5-3-11-29(31)37-27(17-21-35(47)45-23-7-1-8-24-45)15-19-33(39(37)43)49-34-20-16-28(18-22-36(48)46-25-9-2-10-26-46)38(40(34)44)30-12-4-6-14-32(30)42/h3-6,11-22H,1-2,7-10,23-26H2
InChIKeyQFEJAGUCMHVYRX-UHFFFAOYSA-N
MW839.52 g/mol
LogP12.06
Rot. Bonds8

About 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one

3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 54224917) has the molecular formula C40H36Br2Cl2N2O2S and a molecular weight of 839.52 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID54224917
Molecular FormulaC40H36Br2Cl2N2O2S
Molecular Weight839.52 g/mol
Exact Mass836.02
IUPAC Name3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CCCCC3)c(-c3ccccc3Br)c2Cl)c(Cl)c1-c1ccccc1Br)N1CCCCC1
InChIInChI=1S/C40H36Br2Cl2N2O2S/c41-31-13-5-3-11-29(31)37-27(17-21-35(47)45-23-7-1-8-24-45)15-19-33(39(37)43)49-34-20-16-28(18-22-36(48)46-25-9-2-10-26-46)38(40(34)44)30-12-4-6-14-32(30)42/h3-6,11-22H,1-2,7-10,23-26H2
InChIKeyQFEJAGUCMHVYRX-UHFFFAOYSA-N
XLogP12.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.52
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 87955703
(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 173202910
3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 70151403
(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
(E)-3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-[(E)-3-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propylamino]-3-oxoprop-1-enyl]phenyl]sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 87955233
1-(4-acetylpiperazin-1-yl)-3-[4-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-pyrrolidin-1-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-pyrrolidin-1-ylphenyl)phenyl]prop-2-en-1-one
CID 91308092
tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 54029923
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 91049249
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
(E)-3-[10-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]anthracen-9-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 54754331

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one (CID 54224917) is 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one is O=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CCCCC3)c(-c3ccccc3Br)c2Cl)c(Cl)c1-c1ccccc1Br)N1CCCCC1.
What is the InChIKey of 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is QFEJAGUCMHVYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Br2Cl2N2O2S/c41-31-13-5-3-11-29(31)37-27(17-21-35(47)45-23-7-1-8-24-45)15-19-33(39(37)43)49-34-20-16-28(18-22-36(48)46-25-9-2-10-26-46)38(40(34)44)30-12-4-6-14-32(30)42/h3-6,11-22H,1-2,7-10,23-26H2.
What are the key properties of 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one?
3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 839.52 g/mol, XLogP of 12.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 54224917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).