4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C35H33ClN4O3 — CID 67328146

IUPAC4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1ccc(CN2CCN(C(=O)/C=C/c3cc(C)c(Oc4ccc(OCc5ccc(C#N)cc5)cn4)c(Cl)c3)CC2)cc1
InChIInChI=1S/C35H33ClN4O3/c1-25-3-5-28(6-4-25)23-39-15-17-40(18-16-39)34(41)14-11-30-19-26(2)35(32(36)20-30)43-33-13-12-31(22-38-33)42-24-29-9-7-27(21-37)8-10-29/h3-14,19-20,22H,15-18,23-24H2,1-2H3/b14-11+
InChIKeyKXROHFQNXWPBFJ-SDNWHVSQSA-N
MW593.13 g/mol
LogP6.95
Rot. Bonds9

About 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 67328146) has the molecular formula C35H33ClN4O3 and a molecular weight of 593.13 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID67328146
Molecular FormulaC35H33ClN4O3
Molecular Weight593.13 g/mol
Exact Mass592.22
IUPAC Name4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1ccc(CN2CCN(C(=O)/C=C/c3cc(C)c(Oc4ccc(OCc5ccc(C#N)cc5)cn4)c(Cl)c3)CC2)cc1
InChIInChI=1S/C35H33ClN4O3/c1-25-3-5-28(6-4-25)23-39-15-17-40(18-16-39)34(41)14-11-30-19-26(2)35(32(36)20-30)43-33-13-12-31(22-38-33)42-24-29-9-7-27(21-37)8-10-29/h3-14,19-20,22H,15-18,23-24H2,1-2H3/b14-11+
InChIKeyKXROHFQNXWPBFJ-SDNWHVSQSA-N
XLogP6.95
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 67328146) is 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is Cc1ccc(CN2CCN(C(=O)/C=C/c3cc(C)c(Oc4ccc(OCc5ccc(C#N)cc5)cn4)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is KXROHFQNXWPBFJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C35H33ClN4O3/c1-25-3-5-28(6-4-25)23-39-15-17-40(18-16-39)34(41)14-11-30-19-26(2)35(32(36)20-30)43-33-13-12-31(22-38-33)42-24-29-9-7-27(21-37)8-10-29/h3-14,19-20,22H,15-18,23-24H2,1-2H3/b14-11+.
What are the key properties of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 593.13 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 67328146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).