(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

C30H34Cl4N4O4S — CID 139989645

IUPAC(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
SMILESO=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCN(CCO)CC3)c(Cl)c2Cl)c(Cl)c1Cl)N1CCN(CCO)CC1
InChIInChI=1S/C30H34Cl4N4O4S/c31-27-21(3-7-25(41)37-13-9-35(10-14-37)17-19-39)1-5-23(29(27)33)43-24-6-2-22(28(32)30(24)34)4-8-26(42)38-15-11-36(12-16-38)18-20-40/h1-8,39-40H,9-20H2/b7-3+,8-4+
InChIKeyICVPFWODGIUKFA-FCXRPNKRSA-N
MW688.51 g/mol
LogP4.75
Rot. Bonds10

About (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

(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 (PubChem CID 139989645) has the molecular formula C30H34Cl4N4O4S and a molecular weight of 688.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139989645
Molecular FormulaC30H34Cl4N4O4S
Molecular Weight688.51 g/mol
Exact Mass686.11
IUPAC Name(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
SMILESO=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCN(CCO)CC3)c(Cl)c2Cl)c(Cl)c1Cl)N1CCN(CCO)CC1
InChIInChI=1S/C30H34Cl4N4O4S/c31-27-21(3-7-25(41)37-13-9-35(10-14-37)17-19-39)1-5-23(29(27)33)43-24-6-2-22(28(32)30(24)34)4-8-26(42)38-15-11-36(12-16-38)18-20-40/h1-8,39-40H,9-20H2/b7-3+,8-4+
InChIKeyICVPFWODGIUKFA-FCXRPNKRSA-N
XLogP4.75
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCN(CCO)CC3)c(Cl)c2Cl)c(Cl)c1Cl)N1CCN(CCO)CC1.
What is the InChIKey of (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?
The InChIKey is ICVPFWODGIUKFA-FCXRPNKRSA-N. The full InChI is InChI=1S/C30H34Cl4N4O4S/c31-27-21(3-7-25(41)37-13-9-35(10-14-37)17-19-39)1-5-23(29(27)33)43-24-6-2-22(28(32)30(24)34)4-8-26(42)38-15-11-36(12-16-38)18-20-40/h1-8,39-40H,9-20H2/b7-3+,8-4+.
What are the key properties of (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?
(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 has a molecular weight of 688.51 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139989645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).