methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate

C25H31NO5 — CID 156715959

IUPACmethyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1C(=O)N1CCC[C@@H]1C(=O)OC
InChIInChI=1S/C25H31NO5/c1-4-5-6-10-18-15-20(27)21(17-11-7-9-16(2)14-17)23(28)22(18)24(29)26-13-8-12-19(26)25(30)31-3/h7,9,11,14-15,19,27-28H,4-6,8,10,12-13H2,1-3H3/t19-/m1/s1
InChIKeyYONGGRUOUFOJBU-LJQANCHMSA-N
MW425.53 g/mol
LogP4.58
Rot. Bonds7

About methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate (PubChem CID 156715959) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
PubChem CID156715959
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namemethyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1C(=O)N1CCC[C@@H]1C(=O)OC
InChIInChI=1S/C25H31NO5/c1-4-5-6-10-18-15-20(27)21(17-11-7-9-16(2)14-17)23(28)22(18)24(29)26-13-8-12-19(26)25(30)31-3/h7,9,11,14-15,19,27-28H,4-6,8,10,12-13H2,1-3H3/t19-/m1/s1
InChIKeyYONGGRUOUFOJBU-LJQANCHMSA-N
XLogP4.58
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl (2R)-1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535937
methyl 1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535683
1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
CID 165175752
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate (CID 156715959) is methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate is CCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1C(=O)N1CCC[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate?
The InChIKey is YONGGRUOUFOJBU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31NO5/c1-4-5-6-10-18-15-20(27)21(17-11-7-9-16(2)14-17)23(28)22(18)24(29)26-13-8-12-19(26)25(30)31-3/h7,9,11,14-15,19,27-28H,4-6,8,10,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156715959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).