5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C32H42N4O7 — CID 135858911

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)c1cc(-c2onc(C(=O)NCCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C32H42N4O7/c1-21(2)24-18-25(27(38)19-26(24)37)31-29(23-11-9-22(10-12-23)20-36-14-16-42-17-15-36)30(35-43-31)32(40)33-13-7-5-3-4-6-8-28(39)34-41/h9-12,18-19,21,37-38,41H,3-8,13-17,20H2,1-2H3,(H,33,40)(H,34,39)
InChIKeyRUYGOXQBZBHSBB-UHFFFAOYSA-N
MW594.71 g/mol
LogP4.95
Rot. Bonds14

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135858911) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135858911
Molecular FormulaC32H42N4O7
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)c1cc(-c2onc(C(=O)NCCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C32H42N4O7/c1-21(2)24-18-25(27(38)19-26(24)37)31-29(23-11-9-22(10-12-23)20-36-14-16-42-17-15-36)30(35-43-31)32(40)33-13-7-5-3-4-6-8-28(39)34-41/h9-12,18-19,21,37-38,41H,3-8,13-17,20H2,1-2H3,(H,33,40)(H,34,39)
InChIKeyRUYGOXQBZBHSBB-UHFFFAOYSA-N
XLogP4.95
TPSA157.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 135858911) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)c1cc(-c2onc(C(=O)NCCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is RUYGOXQBZBHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-21(2)24-18-25(27(38)19-26(24)37)31-29(23-11-9-22(10-12-23)20-36-14-16-42-17-15-36)30(35-43-31)32(40)33-13-7-5-3-4-6-8-28(39)34-41/h9-12,18-19,21,37-38,41H,3-8,13-17,20H2,1-2H3,(H,33,40)(H,34,39).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 4.95, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135858911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).