methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate

C29H27N3O4 — CID 168866889

IUPACmethyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CC(Oc3ccc(CC(=O)Nc4ccccc4)cc3)C2)c1-n1cccc1
InChIInChI=1S/C29H27N3O4/c1-35-29(34)25-10-7-11-26(28(25)31-16-5-6-17-31)32-19-24(20-32)36-23-14-12-21(13-15-23)18-27(33)30-22-8-3-2-4-9-22/h2-17,24H,18-20H2,1H3,(H,30,33)
InChIKeyKFCVXIPUFDHTBX-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.71
Rot. Bonds8

About methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate

methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate (PubChem CID 168866889) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
PubChem CID168866889
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Namemethyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CC(Oc3ccc(CC(=O)Nc4ccccc4)cc3)C2)c1-n1cccc1
InChIInChI=1S/C29H27N3O4/c1-35-29(34)25-10-7-11-26(28(25)31-16-5-6-17-31)32-19-24(20-32)36-23-14-12-21(13-15-23)18-27(33)30-22-8-3-2-4-9-22/h2-17,24H,18-20H2,1H3,(H,30,33)
InChIKeyKFCVXIPUFDHTBX-UHFFFAOYSA-N
XLogP4.71
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
The IUPAC name of methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate (CID 168866889) is methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
The canonical SMILES for methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate is COC(=O)c1cccc(N2CC(Oc3ccc(CC(=O)Nc4ccccc4)cc3)C2)c1-n1cccc1.
What is the InChIKey of methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
The InChIKey is KFCVXIPUFDHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-35-29(34)25-10-7-11-26(28(25)31-16-5-6-17-31)32-19-24(20-32)36-23-14-12-21(13-15-23)18-27(33)30-22-8-3-2-4-9-22/h2-17,24H,18-20H2,1H3,(H,30,33).
What are the key properties of methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate has a molecular weight of 481.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate is sourced from PubChem (CID 168866889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).