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

C42H40ClF2N3O4 — CID 53361188

IUPAC(E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6cccc(F)c6F)cn5)c(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C42H40ClF2N3O4/c1-29-6-13-35(14-7-29)50-23-18-31-8-10-32(11-9-31)27-47-19-21-48(22-20-47)40(49)17-12-33-24-30(2)42(37(43)25-33)52-39-16-15-36(26-46-39)51-28-34-4-3-5-38(44)41(34)45/h3-17,24-26H,18-23,27-28H2,1-2H3/b17-12+
InChIKeyQQHNDIQMQDCMEY-SFQUDFHCSA-N
MW724.25 g/mol
LogP8.98
Rot. Bonds13

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

(E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361188) has the molecular formula C42H40ClF2N3O4 and a molecular weight of 724.25 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361188
Molecular FormulaC42H40ClF2N3O4
Molecular Weight724.25 g/mol
Exact Mass723.27
IUPAC Name(E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6cccc(F)c6F)cn5)c(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C42H40ClF2N3O4/c1-29-6-13-35(14-7-29)50-23-18-31-8-10-32(11-9-31)27-47-19-21-48(22-20-47)40(49)17-12-33-24-30(2)42(37(43)25-33)52-39-16-15-36(26-46-39)51-28-34-4-3-5-38(44)41(34)45/h3-17,24-26H,18-23,27-28H2,1-2H3/b17-12+
InChIKeyQQHNDIQMQDCMEY-SFQUDFHCSA-N
XLogP8.98
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.25
LogP ≤ 58.98
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-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)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-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361188) is (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6cccc(F)c6F)cn5)c(Cl)c4)CC3)cc2)cc1.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QQHNDIQMQDCMEY-SFQUDFHCSA-N. The full InChI is InChI=1S/C42H40ClF2N3O4/c1-29-6-13-35(14-7-29)50-23-18-31-8-10-32(11-9-31)27-47-19-21-48(22-20-47)40(49)17-12-33-24-30(2)42(37(43)25-33)52-39-16-15-36(26-46-39)51-28-34-4-3-5-38(44)41(34)45/h3-17,24-26H,18-23,27-28H2,1-2H3/b17-12+.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 724.25 g/mol, XLogP of 8.98, 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-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).