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

C43H43ClFN3O4 — CID 53361079

IUPAC(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)[C@@H](C)C4)cc3Cl)nc2)cc1
InChIInChI=1S/C43H43ClFN3O4/c1-30-4-6-35(7-5-30)29-51-39-17-18-41(46-26-39)52-43-31(2)24-36(25-40(43)44)12-19-42(49)48-22-21-47(32(3)27-48)28-34-10-8-33(9-11-34)20-23-50-38-15-13-37(45)14-16-38/h4-19,24-26,32H,20-23,27-29H2,1-3H3/b19-12+/t32-/m0/s1
InChIKeySABURBXMGRVAEZ-WLFOOSBLSA-N
MW720.29 g/mol
LogP9.23
Rot. Bonds13

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 53361079) has the molecular formula C43H43ClFN3O4 and a molecular weight of 720.29 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID53361079
Molecular FormulaC43H43ClFN3O4
Molecular Weight720.29 g/mol
Exact Mass719.29
IUPAC Name(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)[C@@H](C)C4)cc3Cl)nc2)cc1
InChIInChI=1S/C43H43ClFN3O4/c1-30-4-6-35(7-5-30)29-51-39-17-18-41(46-26-39)52-43-31(2)24-36(25-40(43)44)12-19-42(49)48-22-21-47(32(3)27-48)28-34-10-8-33(9-11-34)20-23-50-38-15-13-37(45)14-16-38/h4-19,24-26,32H,20-23,27-29H2,1-3H3/b19-12+/t32-/m0/s1
InChIKeySABURBXMGRVAEZ-WLFOOSBLSA-N
XLogP9.23
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.29
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 53361079) is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)[C@@H](C)C4)cc3Cl)nc2)cc1.
What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is SABURBXMGRVAEZ-WLFOOSBLSA-N. The full InChI is InChI=1S/C43H43ClFN3O4/c1-30-4-6-35(7-5-30)29-51-39-17-18-41(46-26-39)52-43-31(2)24-36(25-40(43)44)12-19-42(49)48-22-21-47(32(3)27-48)28-34-10-8-33(9-11-34)20-23-50-38-15-13-37(45)14-16-38/h4-19,24-26,32H,20-23,27-29H2,1-3H3/b19-12+/t32-/m0/s1.
What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 720.29 g/mol, XLogP of 9.23, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(3S)-4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).