methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate

C28H28N2O4 — CID 139758714

IUPACmethyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cccc(C2=NN(C)C(c3ccccc3)C2)c1
InChIInChI=1S/C28H28N2O4/c1-30-27(20-10-5-4-6-11-20)17-26(29-30)21-13-9-14-23(16-21)34-18-22-12-7-8-15-24(22)25(19-32-2)28(31)33-3/h4-16,19,27H,17-18H2,1-3H3
InChIKeyOHQDRBJAMUNPLG-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.21
Rot. Bonds8

About methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate

methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate (PubChem CID 139758714) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate
PubChem CID139758714
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namemethyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cccc(C2=NN(C)C(c3ccccc3)C2)c1
InChIInChI=1S/C28H28N2O4/c1-30-27(20-10-5-4-6-11-20)17-26(29-30)21-13-9-14-23(16-21)34-18-22-12-7-8-15-24(22)25(19-32-2)28(31)33-3/h4-16,19,27H,17-18H2,1-3H3
InChIKeyOHQDRBJAMUNPLG-UHFFFAOYSA-N
XLogP5.21
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate (CID 139758714) is methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cccc(C2=NN(C)C(c3ccccc3)C2)c1.
What is the InChIKey of methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate?
The InChIKey is OHQDRBJAMUNPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-30-27(20-10-5-4-6-11-20)17-26(29-30)21-13-9-14-23(16-21)34-18-22-12-7-8-15-24(22)25(19-32-2)28(31)33-3/h4-16,19,27H,17-18H2,1-3H3.
What are the key properties of methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate?
methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-[[3-(2-methyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 139758714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).