3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione

C44H34N4O8 — CID 170389627

IUPAC3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(c2ccc3c(c2)CN(c2ccc(Oc4cccc(Oc5ccc(N6COc7ccc(N8C(=O)CC(=C)C8=O)cc7C6)cc5)c4)cc2)CO3)C1=O
InChIInChI=1S/C44H34N4O8/c1-27-18-41(49)47(43(27)51)33-10-16-39-29(20-33)23-45(25-53-39)31-6-12-35(13-7-31)55-37-4-3-5-38(22-37)56-36-14-8-32(9-15-36)46-24-30-21-34(11-17-40(30)54-26-46)48-42(50)19-28(2)44(48)52/h3-17,20-22H,1-2,18-19,23-26H2
InChIKeyQTARBTDFUATDID-UHFFFAOYSA-N
MW746.78 g/mol
LogP7.62
Rot. Bonds8

About 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione

3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione (PubChem CID 170389627) has the molecular formula C44H34N4O8 and a molecular weight of 746.78 g/mol. Its IUPAC name is 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione
PubChem CID170389627
Molecular FormulaC44H34N4O8
Molecular Weight746.78 g/mol
Exact Mass746.24
IUPAC Name3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(c2ccc3c(c2)CN(c2ccc(Oc4cccc(Oc5ccc(N6COc7ccc(N8C(=O)CC(=C)C8=O)cc7C6)cc5)c4)cc2)CO3)C1=O
InChIInChI=1S/C44H34N4O8/c1-27-18-41(49)47(43(27)51)33-10-16-39-29(20-33)23-45(25-53-39)31-6-12-35(13-7-31)55-37-4-3-5-38(22-37)56-36-14-8-32(9-15-36)46-24-30-21-34(11-17-40(30)54-26-46)48-42(50)19-28(2)44(48)52/h3-17,20-22H,1-2,18-19,23-26H2
InChIKeyQTARBTDFUATDID-UHFFFAOYSA-N
XLogP7.62
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.78
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione (CID 170389627) is 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione is C=C1CC(=O)N(c2ccc3c(c2)CN(c2ccc(Oc4cccc(Oc5ccc(N6COc7ccc(N8C(=O)CC(=C)C8=O)cc7C6)cc5)c4)cc2)CO3)C1=O.
What is the InChIKey of 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione?
The InChIKey is QTARBTDFUATDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O8/c1-27-18-41(49)47(43(27)51)33-10-16-39-29(20-33)23-45(25-53-39)31-6-12-35(13-7-31)55-37-4-3-5-38(22-37)56-36-14-8-32(9-15-36)46-24-30-21-34(11-17-40(30)54-26-46)48-42(50)19-28(2)44(48)52/h3-17,20-22H,1-2,18-19,23-26H2.
What are the key properties of 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione?
3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione has a molecular weight of 746.78 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170389627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).