4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C50H46ClF2N5O4 — CID 155308257

IUPAC4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC/C(=C(/c1ccc(OCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ccc2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C50H46ClF2N5O4/c1-2-38(39-18-15-36(51)31-44(39)53)48(35-14-20-45-34(30-35)21-22-54-45)33-12-16-37(17-13-33)62-27-7-3-4-10-47(59)57-23-25-58(26-24-57)50(61)42-28-32(11-19-43(42)52)29-46-40-8-5-6-9-41(40)49(60)56-55-46/h5-6,8-9,11-22,28,30-31,54H,2-4,7,10,23-27,29H2,1H3,(H,56,60)/b48-38+
InChIKeyJEPVEZBJJZZERM-VRPJDWIJSA-N
MW854.40 g/mol
LogP10.22
Rot. Bonds14

About 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155308257) has the molecular formula C50H46ClF2N5O4 and a molecular weight of 854.40 g/mol. Its IUPAC name is 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID155308257
Molecular FormulaC50H46ClF2N5O4
Molecular Weight854.40 g/mol
Exact Mass853.32
IUPAC Name4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC/C(=C(/c1ccc(OCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ccc2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C50H46ClF2N5O4/c1-2-38(39-18-15-36(51)31-44(39)53)48(35-14-20-45-34(30-35)21-22-54-45)33-12-16-37(17-13-33)62-27-7-3-4-10-47(59)57-23-25-58(26-24-57)50(61)42-28-32(11-19-43(42)52)29-46-40-8-5-6-9-41(40)49(60)56-55-46/h5-6,8-9,11-22,28,30-31,54H,2-4,7,10,23-27,29H2,1H3,(H,56,60)/b48-38+
InChIKeyJEPVEZBJJZZERM-VRPJDWIJSA-N
XLogP10.22
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.40
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155308257) is 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC/C(=C(/c1ccc(OCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ccc2c1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is JEPVEZBJJZZERM-VRPJDWIJSA-N. The full InChI is InChI=1S/C50H46ClF2N5O4/c1-2-38(39-18-15-36(51)31-44(39)53)48(35-14-20-45-34(30-35)21-22-54-45)33-12-16-37(17-13-33)62-27-7-3-4-10-47(59)57-23-25-58(26-24-57)50(61)42-28-32(11-19-43(42)52)29-46-40-8-5-6-9-41(40)49(60)56-55-46/h5-6,8-9,11-22,28,30-31,54H,2-4,7,10,23-27,29H2,1H3,(H,56,60)/b48-38+.
What are the key properties of 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 854.40 g/mol, XLogP of 10.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155308257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).