ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate

C24H27NO4 — CID 91315001

IUPACethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)CC(Cc1ccc(-c2ccccc2)cc1)n1c(O)ccc1O
InChIInChI=1S/C24H27NO4/c1-3-29-24(28)17(2)15-21(25-22(26)13-14-23(25)27)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,17,21,26-27H,3,15-16H2,1-2H3/t17-,21?/m1/s1
InChIKeyKJPDZBPIWKBPCB-OQHSHRKDSA-N
MW393.48 g/mol
LogP4.94
Rot. Bonds8

About ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate

ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 91315001) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID91315001
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)CC(Cc1ccc(-c2ccccc2)cc1)n1c(O)ccc1O
InChIInChI=1S/C24H27NO4/c1-3-29-24(28)17(2)15-21(25-22(26)13-14-23(25)27)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,17,21,26-27H,3,15-16H2,1-2H3/t17-,21?/m1/s1
InChIKeyKJPDZBPIWKBPCB-OQHSHRKDSA-N
XLogP4.94
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-Hydroxy-phenyl)-5-p-tolyl-1H-pyrrol-2-yl]-propionic acid
CID 707529
3-(1-(4-Hydroxyphenyl)-5-phenyl-1H-pyrrol-2-yl)propanoic acid
CID 707527
1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate
CID 91283408
3-(4-Hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid
CID 23088016
(2,5-Dihydroxypyrrol-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 53657919
(2,5-Dihydroxypyrrol-1-yl) 2-(4-phenylphenyl)acetate
CID 53663943
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
2-(3-Benzyl-2,5-dihydroxypyrrol-1-yl)-3-phenylpropanal
CID 53767512
tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-[3-(2-methylpropyl)phenyl]propanoate
CID 53847852
Dibenzyl 2-[3-(2,5-dihydroxypyrrol-1-yl)propyl]propanedioate
CID 53905961
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 53966006
[1-(2,5-Dihydroxypyrrol-1-yl)-3-(4-phenyl-1,4-diazepan-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53969026

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate (CID 91315001) is ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)CC(Cc1ccc(-c2ccccc2)cc1)n1c(O)ccc1O.
What is the InChIKey of ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is KJPDZBPIWKBPCB-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-29-24(28)17(2)15-21(25-22(26)13-14-23(25)27)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,17,21,26-27H,3,15-16H2,1-2H3/t17-,21?/m1/s1.
What are the key properties of ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate?
ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 393.48 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 91315001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).