2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid

C20H21NO8 — CID 58863935

IUPAC2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
SMILESO=C(CCCCOc1cccc(OCc2ccc(C(=O)O)cc2)c1C(=O)O)NO
InChIInChI=1S/C20H21NO8/c22-17(21-27)6-1-2-11-28-15-4-3-5-16(18(15)20(25)26)29-12-13-7-9-14(10-8-13)19(23)24/h3-5,7-10,27H,1-2,6,11-12H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyYYLDCNWVTMULGI-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.72
Rot. Bonds11

About 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid

2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid (PubChem CID 58863935) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
PubChem CID58863935
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
SMILESO=C(CCCCOc1cccc(OCc2ccc(C(=O)O)cc2)c1C(=O)O)NO
InChIInChI=1S/C20H21NO8/c22-17(21-27)6-1-2-11-28-15-4-3-5-16(18(15)20(25)26)29-12-13-7-9-14(10-8-13)19(23)24/h3-5,7-10,27H,1-2,6,11-12H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyYYLDCNWVTMULGI-UHFFFAOYSA-N
XLogP2.72
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-fluorophenoxy)-N-hydroxyheptanamide
CID 39357269
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 126051813
2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 18973994
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid (CID 58863935) is 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid is O=C(CCCCOc1cccc(OCc2ccc(C(=O)O)cc2)c1C(=O)O)NO.
What is the InChIKey of 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
The InChIKey is YYLDCNWVTMULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8/c22-17(21-27)6-1-2-11-28-15-4-3-5-16(18(15)20(25)26)29-12-13-7-9-14(10-8-13)19(23)24/h3-5,7-10,27H,1-2,6,11-12H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid?
2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid has a molecular weight of 403.39 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid is sourced from PubChem (CID 58863935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).