(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione

C38H32F2N2O6 — CID 10078003

IUPAC(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
SMILESO=C(/C=C(\O)c1cccc(Cc2cccc(F)c2)c1)C(=O)N1CCN(C(=O)C(=O)/C=C(\O)c2cccc(Cc3cccc(F)c3)c2)CC1
InChIInChI=1S/C38H32F2N2O6/c39-31-11-3-7-27(21-31)17-25-5-1-9-29(19-25)33(43)23-35(45)37(47)41-13-15-42(16-14-41)38(48)36(46)24-34(44)30-10-2-6-26(20-30)18-28-8-4-12-32(40)22-28/h1-12,19-24,43-44H,13-18H2/b33-23-,34-24-
InChIKeySPCNDPKDSTWDNB-DQWRGTGXSA-N
MW650.68 g/mol
LogP5.45
Rot. Bonds10

About (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione

(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione (PubChem CID 10078003) has the molecular formula C38H32F2N2O6 and a molecular weight of 650.68 g/mol. Its IUPAC name is (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione.

Molecular Properties

Compound Name(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
PubChem CID10078003
Molecular FormulaC38H32F2N2O6
Molecular Weight650.68 g/mol
Exact Mass650.22
IUPAC Name(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
SMILESO=C(/C=C(\O)c1cccc(Cc2cccc(F)c2)c1)C(=O)N1CCN(C(=O)C(=O)/C=C(\O)c2cccc(Cc3cccc(F)c3)c2)CC1
InChIInChI=1S/C38H32F2N2O6/c39-31-11-3-7-27(21-31)17-25-5-1-9-29(19-25)33(43)23-35(45)37(47)41-13-15-42(16-14-41)38(48)36(46)24-34(44)30-10-2-6-26(20-30)18-28-8-4-12-32(40)22-28/h1-12,19-24,43-44H,13-18H2/b33-23-,34-24-
InChIKeySPCNDPKDSTWDNB-DQWRGTGXSA-N
XLogP5.45
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230
4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69141444
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
CID 20833742
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 162586041
(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69140644
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione?
The IUPAC name of (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione (CID 10078003) is (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione.
What is the SMILES notation for (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione?
The canonical SMILES for (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione is O=C(/C=C(\O)c1cccc(Cc2cccc(F)c2)c1)C(=O)N1CCN(C(=O)C(=O)/C=C(\O)c2cccc(Cc3cccc(F)c3)c2)CC1.
What is the InChIKey of (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione?
The InChIKey is SPCNDPKDSTWDNB-DQWRGTGXSA-N. The full InChI is InChI=1S/C38H32F2N2O6/c39-31-11-3-7-27(21-31)17-25-5-1-9-29(19-25)33(43)23-35(45)37(47)41-13-15-42(16-14-41)38(48)36(46)24-34(44)30-10-2-6-26(20-30)18-28-8-4-12-32(40)22-28/h1-12,19-24,43-44H,13-18H2/b33-23-,34-24-.
What are the key properties of (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione?
(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione has a molecular weight of 650.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione is sourced from PubChem (CID 10078003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).