2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid

C27H31NO5 — CID 66993154

IUPAC2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid
SMILESCOc1ccc(C(=O)c2c(C(C(=O)O)(C(=O)C(C)(C)C)C(C)(C)C)cc3ccccn23)cc1
InChIInChI=1S/C27H31NO5/c1-25(2,3)23(30)27(24(31)32,26(4,5)6)20-16-18-10-8-9-15-28(18)21(20)22(29)17-11-13-19(33-7)14-12-17/h8-16H,1-7H3,(H,31,32)
InChIKeyKEHBODWYWBNTLN-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.16
Rot. Bonds6

About 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid

2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid (PubChem CID 66993154) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid
PubChem CID66993154
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid
SMILESCOc1ccc(C(=O)c2c(C(C(=O)O)(C(=O)C(C)(C)C)C(C)(C)C)cc3ccccn23)cc1
InChIInChI=1S/C27H31NO5/c1-25(2,3)23(30)27(24(31)32,26(4,5)6)20-16-18-10-8-9-15-28(18)21(20)22(29)17-11-13-19(33-7)14-12-17/h8-16H,1-7H3,(H,31,32)
InChIKeyKEHBODWYWBNTLN-UHFFFAOYSA-N
XLogP5.16
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyindolizin-3-yl)-phenylmethanone
CID 156847197
(2-methylindolizin-3-yl)-(4-phenoxyphenyl)methanone
CID 2326958
2-amino-3-(4-methoxybenzoyl)indolizine-1-carboxamide
CID 177255832
(2-phenylindolizin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 2359773
sodium 3-benzoyl-2-(4-methoxyphenyl)indolizine-7-carboxylate
CID 23670330
[2-(4-chlorophenyl)indolizin-3-yl]-(3-methoxyphenyl)methanone
CID 4067347
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
2,2-dihydroxy-2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 154168626
(3-chloro-1-methylpyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 140971216
3-(4-methoxybenzoyl)-N-phenylindolizine-1-carboxamide
CID 132502558
(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]indolizin-3-yl]methanone
CID 170222374
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid?
The IUPAC name of 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid (CID 66993154) is 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid.
What is the SMILES notation for 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid?
The canonical SMILES for 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid is COc1ccc(C(=O)c2c(C(C(=O)O)(C(=O)C(C)(C)C)C(C)(C)C)cc3ccccn23)cc1.
What is the InChIKey of 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid?
The InChIKey is KEHBODWYWBNTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-25(2,3)23(30)27(24(31)32,26(4,5)6)20-16-18-10-8-9-15-28(18)21(20)22(29)17-11-13-19(33-7)14-12-17/h8-16H,1-7H3,(H,31,32).
What are the key properties of 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid?
2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[3-(4-methoxybenzoyl)indolizin-2-yl]-4,4-dimethyl-3-oxopentanoic acid is sourced from PubChem (CID 66993154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).