(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C42H43ClN4O4 — CID 89123223

IUPAC(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C)cn6)cc5)CC4)cc3Cl)nc2)cc1
InChIInChI=1S/C42H43ClN4O4/c1-30-4-7-35(8-5-30)29-50-37-14-16-40(45-27-37)51-42-32(3)24-36(25-38(42)43)13-17-41(48)47-21-19-46(20-22-47)28-34-11-9-33(10-12-34)18-23-49-39-15-6-31(2)26-44-39/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-13+
InChIKeyNXABWRQPWIIJHA-GHRIWEEISA-N
MW703.28 g/mol
LogP8.41
Rot. Bonds13

About (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123223) has the molecular formula C42H43ClN4O4 and a molecular weight of 703.28 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID89123223
Molecular FormulaC42H43ClN4O4
Molecular Weight703.28 g/mol
Exact Mass702.30
IUPAC Name(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C)cn6)cc5)CC4)cc3Cl)nc2)cc1
InChIInChI=1S/C42H43ClN4O4/c1-30-4-7-35(8-5-30)29-50-37-14-16-40(45-27-37)51-42-32(3)24-36(25-38(42)43)13-17-41(48)47-21-19-46(20-22-47)28-34-11-9-33(10-12-34)18-23-49-39-15-6-31(2)26-44-39/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-13+
InChIKeyNXABWRQPWIIJHA-GHRIWEEISA-N
XLogP8.41
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.28
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]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-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123223) is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C)cn6)cc5)CC4)cc3Cl)nc2)cc1.
What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NXABWRQPWIIJHA-GHRIWEEISA-N. The full InChI is InChI=1S/C42H43ClN4O4/c1-30-4-7-35(8-5-30)29-50-37-14-16-40(45-27-37)51-42-32(3)24-36(25-38(42)43)13-17-41(48)47-21-19-46(20-22-47)28-34-11-9-33(10-12-34)18-23-49-39-15-6-31(2)26-44-39/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-13+.
What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 703.28 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).