methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate

C30H33N3O4 — CID 118455008

IUPACmethyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate
SMILESC=CCc1cc(CN2CC(C)CC2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)cc1C(=O)OC
InChIInChI=1S/C30H33N3O4/c1-6-7-22-15-23(18-33-17-20(4)14-29(33)34)28(16-25(22)30(35)36-5)37-24-10-8-21(9-11-24)27-13-12-26(19(2)3)31-32-27/h6,8-13,15-16,19-20H,1,7,14,17-18H2,2-5H3
InChIKeyVNQLMRDOVLCPPD-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.94
Rot. Bonds9

About methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate

methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate (PubChem CID 118455008) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate
PubChem CID118455008
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namemethyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate
SMILESC=CCc1cc(CN2CC(C)CC2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)cc1C(=O)OC
InChIInChI=1S/C30H33N3O4/c1-6-7-22-15-23(18-33-17-20(4)14-29(33)34)28(16-25(22)30(35)36-5)37-24-10-8-21(9-11-24)27-13-12-26(19(2)3)31-32-27/h6,8-13,15-16,19-20H,1,7,14,17-18H2,2-5H3
InChIKeyVNQLMRDOVLCPPD-UHFFFAOYSA-N
XLogP5.94
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate?
The IUPAC name of methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate (CID 118455008) is methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate.
What is the SMILES notation for methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate?
The canonical SMILES for methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate is C=CCc1cc(CN2CC(C)CC2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate?
The InChIKey is VNQLMRDOVLCPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-6-7-22-15-23(18-33-17-20(4)14-29(33)34)28(16-25(22)30(35)36-5)37-24-10-8-21(9-11-24)27-13-12-26(19(2)3)31-32-27/h6,8-13,15-16,19-20H,1,7,14,17-18H2,2-5H3.
What are the key properties of methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate?
methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate has a molecular weight of 499.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-2-prop-2-enylbenzoate is sourced from PubChem (CID 118455008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).