methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate

C27H25NO8 — CID 139216799

IUPACmethyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate
SMILESCOC(=O)CC12OC(=O)C3(CCC3)N1C(c1ccc(OC)cc1)=C(C(=O)c1ccc(OC)cc1)C2=O
InChIInChI=1S/C27H25NO8/c1-33-18-9-5-16(6-10-18)22-21(23(30)17-7-11-19(34-2)12-8-17)24(31)27(15-20(29)35-3)28(22)26(13-4-14-26)25(32)36-27/h5-12H,4,13-15H2,1-3H3
InChIKeyRGPLCAIPRDHCHQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.92
Rot. Bonds7

About methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate

methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate (PubChem CID 139216799) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate
PubChem CID139216799
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Namemethyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate
SMILESCOC(=O)CC12OC(=O)C3(CCC3)N1C(c1ccc(OC)cc1)=C(C(=O)c1ccc(OC)cc1)C2=O
InChIInChI=1S/C27H25NO8/c1-33-18-9-5-16(6-10-18)22-21(23(30)17-7-11-19(34-2)12-8-17)24(31)27(15-20(29)35-3)28(22)26(13-4-14-26)25(32)36-27/h5-12H,4,13-15H2,1-3H3
InChIKeyRGPLCAIPRDHCHQ-UHFFFAOYSA-N
XLogP2.92
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-naphthalen-1-yl-3-oxopyrrol-2-yl]acetate
CID 12997022
methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
CID 12997025
methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate
CID 25228855
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetate
CID 4077070
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
dimethyl 1,3-bis(4-methoxyphenyl)-4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 132990625
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
methyl 2-[(2S)-2-hydroxy-1,5-bis(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
CID 40541278
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
CID 146415646
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone
CID 59693453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate?
The IUPAC name of methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate (CID 139216799) is methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate.
What is the SMILES notation for methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate?
The canonical SMILES for methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate is COC(=O)CC12OC(=O)C3(CCC3)N1C(c1ccc(OC)cc1)=C(C(=O)c1ccc(OC)cc1)C2=O.
What is the InChIKey of methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate?
The InChIKey is RGPLCAIPRDHCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8/c1-33-18-9-5-16(6-10-18)22-21(23(30)17-7-11-19(34-2)12-8-17)24(31)27(15-20(29)35-3)28(22)26(13-4-14-26)25(32)36-27/h5-12H,4,13-15H2,1-3H3.
What are the key properties of methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate?
methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate has a molecular weight of 491.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate is sourced from PubChem (CID 139216799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).