(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide

C44H47BrFN3O4 — CID 89123288

IUPAC(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
SMILESBr.Cc1ccc(OC(C)Cc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(F)cc6)cn5)c(C)c4)CC3)cc2)cc1
InChIInChI=1S/C44H46FN3O4.BrH/c1-31-5-16-40(17-6-31)51-34(4)27-35-7-9-36(10-8-35)29-47-21-23-48(24-22-47)43(49)20-13-38-25-32(2)44(33(3)26-38)52-42-19-18-41(28-46-42)50-30-37-11-14-39(45)15-12-37;/h5-20,25-26,28,34H,21-24,27,29-30H2,1-4H3;1H/b20-13+;
InChIKeyYQZJODRICKBDSW-UNUAAEKOSA-N
MW780.78 g/mol
LogP9.46
Rot. Bonds13

About (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide

(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (PubChem CID 89123288) has the molecular formula C44H47BrFN3O4 and a molecular weight of 780.78 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

Molecular Properties

Compound Name(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
PubChem CID89123288
Molecular FormulaC44H47BrFN3O4
Molecular Weight780.78 g/mol
Exact Mass779.27
IUPAC Name(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
SMILESBr.Cc1ccc(OC(C)Cc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(F)cc6)cn5)c(C)c4)CC3)cc2)cc1
InChIInChI=1S/C44H46FN3O4.BrH/c1-31-5-16-40(17-6-31)51-34(4)27-35-7-9-36(10-8-35)29-47-21-23-48(24-22-47)43(49)20-13-38-25-32(2)44(33(3)26-38)52-42-19-18-41(28-46-42)50-30-37-11-14-39(45)15-12-37;/h5-20,25-26,28,34H,21-24,27,29-30H2,1-4H3;1H/b20-13+;
InChIKeyYQZJODRICKBDSW-UNUAAEKOSA-N
XLogP9.46
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.78
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?
The IUPAC name of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (CID 89123288) is (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.
What is the SMILES notation for (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?
The canonical SMILES for (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is Br.Cc1ccc(OC(C)Cc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(F)cc6)cn5)c(C)c4)CC3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?
The InChIKey is YQZJODRICKBDSW-UNUAAEKOSA-N. The full InChI is InChI=1S/C44H46FN3O4.BrH/c1-31-5-16-40(17-6-31)51-34(4)27-35-7-9-36(10-8-35)29-47-21-23-48(24-22-47)43(49)20-13-38-25-32(2)44(33(3)26-38)52-42-19-18-41(28-46-42)50-30-37-11-14-39(45)15-12-37;/h5-20,25-26,28,34H,21-24,27,29-30H2,1-4H3;1H/b20-13+;.
What are the key properties of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?
(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide has a molecular weight of 780.78 g/mol, XLogP of 9.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is sourced from PubChem (CID 89123288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).