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

C42H42Cl2N4O7 — CID 89123499

IUPAC(E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6[N+](=O)[O-])cn5)c(Cl)c4)CC3)cc2)cc1.Cl
InChIInChI=1S/C42H41ClN4O7.ClH/c1-30-25-33(26-38(43)42(30)54-40-17-16-37(27-44-40)53-29-34-5-3-4-6-39(34)47(49)50)11-18-41(48)46-22-20-45(21-23-46)28-32-9-7-31(8-10-32)19-24-52-36-14-12-35(51-2)13-15-36;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H/b18-11+;
InChIKeyHZLAYYQYKOIDGU-NWBUNABESA-N
MW785.73 g/mol
LogP8.73
Rot. Bonds15

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 89123499) has the molecular formula C42H42Cl2N4O7 and a molecular weight of 785.73 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID89123499
Molecular FormulaC42H42Cl2N4O7
Molecular Weight785.73 g/mol
Exact Mass784.24
IUPAC Name(E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6[N+](=O)[O-])cn5)c(Cl)c4)CC3)cc2)cc1.Cl
InChIInChI=1S/C42H41ClN4O7.ClH/c1-30-25-33(26-38(43)42(30)54-40-17-16-37(27-44-40)53-29-34-5-3-4-6-39(34)47(49)50)11-18-41(48)46-22-20-45(21-23-46)28-32-9-7-31(8-10-32)19-24-52-36-14-12-35(51-2)13-15-36;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H/b18-11+;
InChIKeyHZLAYYQYKOIDGU-NWBUNABESA-N
XLogP8.73
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.73
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 89123499) is (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is COc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6[N+](=O)[O-])cn5)c(Cl)c4)CC3)cc2)cc1.Cl.
What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is HZLAYYQYKOIDGU-NWBUNABESA-N. The full InChI is InChI=1S/C42H41ClN4O7.ClH/c1-30-25-33(26-38(43)42(30)54-40-17-16-37(27-44-40)53-29-34-5-3-4-6-39(34)47(49)50)11-18-41(48)46-22-20-45(21-23-46)28-32-9-7-31(8-10-32)19-24-52-36-14-12-35(51-2)13-15-36;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H/b18-11+;.
What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
(E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 785.73 g/mol, XLogP of 8.73, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methyl-4-[[5-[(2-nitrophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 89123499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).