4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid

C33H36O10Se2 — CID 175904472

IUPAC4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CC(CC)C(=O)O)[se]c4cc3OC)c(OC)cc2[se]1)C(=O)O
InChIInChI=1S/C33H36O10Se2/c1-5-18(32(36)37)10-22(34)30-14-20-12-26(24(40-3)16-28(20)44-30)42-8-7-9-43-27-13-21-15-31(45-29(21)17-25(27)41-4)23(35)11-19(6-2)33(38)39/h12-19H,5-11H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyONCBPRLINJLNPT-UHFFFAOYSA-N
MW750.56 g/mol
LogP5.34
Rot. Bonds18

About 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid (PubChem CID 175904472) has the molecular formula C33H36O10Se2 and a molecular weight of 750.56 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid
PubChem CID175904472
Molecular FormulaC33H36O10Se2
Molecular Weight750.56 g/mol
Exact Mass752.06
IUPAC Name4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CC(CC)C(=O)O)[se]c4cc3OC)c(OC)cc2[se]1)C(=O)O
InChIInChI=1S/C33H36O10Se2/c1-5-18(32(36)37)10-22(34)30-14-20-12-26(24(40-3)16-28(20)44-30)42-8-7-9-43-27-13-21-15-31(45-29(21)17-25(27)41-4)23(35)11-19(6-2)33(38)39/h12-19H,5-11H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyONCBPRLINJLNPT-UHFFFAOYSA-N
XLogP5.34
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 170776979
4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide
CID 175904366
4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid
CID 175463375
2-ethyl-4-(5-ethyl-2-methoxyphenyl)-4-oxobutanoic acid
CID 70453795
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
methyl (2S)-4-[6-hydroxy-5-[3-[[6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139546990
(2S)-4-[5-[3-[2-[(3S)-3-carboxybutanoyl]-5-methoxythieno[3,2-b]pyridin-6-yl]oxypropoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532033
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid (CID 175904472) is 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid is CCC(CC(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CC(CC)C(=O)O)[se]c4cc3OC)c(OC)cc2[se]1)C(=O)O.
What is the InChIKey of 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid?
The InChIKey is ONCBPRLINJLNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O10Se2/c1-5-18(32(36)37)10-22(34)30-14-20-12-26(24(40-3)16-28(20)44-30)42-8-7-9-43-27-13-21-15-31(45-29(21)17-25(27)41-4)23(35)11-19(6-2)33(38)39/h12-19H,5-11H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid?
4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid has a molecular weight of 750.56 g/mol, XLogP of 5.34, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 175904472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).