4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid

C24H29NO6 — CID 130238229

IUPAC4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid
SMILESCCCCC[C@@H](OCc1ccccc1)[C@H]1C[C@@H](c2cc([N+](=O)[O-])ccc2C(=O)O)CO1
InChIInChI=1S/C24H29NO6/c1-2-3-5-10-22(30-15-17-8-6-4-7-9-17)23-13-18(16-31-23)21-14-19(25(28)29)11-12-20(21)24(26)27/h4,6-9,11-12,14,18,22-23H,2-3,5,10,13,15-16H2,1H3,(H,26,27)/t18-,22-,23-/m1/s1
InChIKeyORAWVJLAXUEKEC-SXSPYAJSSA-N
MW427.50 g/mol
LogP5.33
Rot. Bonds11

About 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid

4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid (PubChem CID 130238229) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid
PubChem CID130238229
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid
SMILESCCCCC[C@@H](OCc1ccccc1)[C@H]1C[C@@H](c2cc([N+](=O)[O-])ccc2C(=O)O)CO1
InChIInChI=1S/C24H29NO6/c1-2-3-5-10-22(30-15-17-8-6-4-7-9-17)23-13-18(16-31-23)21-14-19(25(28)29)11-12-20(21)24(26)27/h4,6-9,11-12,14,18,22-23H,2-3,5,10,13,15-16H2,1H3,(H,26,27)/t18-,22-,23-/m1/s1
InChIKeyORAWVJLAXUEKEC-SXSPYAJSSA-N
XLogP5.33
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
CID 11490543
(2R,3R,5R)-5-[(1R)-1-phenylmethoxyhexyl]-2-prop-2-enyloxolan-3-ol
CID 130262414
(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
CID 10406372
barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
CID 16756044
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid
CID 175398584
barium(2+);bis(4-hydroxy-12-phenylmethoxyoctadecanoate)
CID 101300352
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid?
The IUPAC name of 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid (CID 130238229) is 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid.
What is the SMILES notation for 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid?
The canonical SMILES for 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid is CCCCC[C@@H](OCc1ccccc1)[C@H]1C[C@@H](c2cc([N+](=O)[O-])ccc2C(=O)O)CO1.
What is the InChIKey of 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid?
The InChIKey is ORAWVJLAXUEKEC-SXSPYAJSSA-N. The full InChI is InChI=1S/C24H29NO6/c1-2-3-5-10-22(30-15-17-8-6-4-7-9-17)23-13-18(16-31-23)21-14-19(25(28)29)11-12-20(21)24(26)27/h4,6-9,11-12,14,18,22-23H,2-3,5,10,13,15-16H2,1H3,(H,26,27)/t18-,22-,23-/m1/s1.
What are the key properties of 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid?
4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(3S,5R)-5-[(1R)-1-phenylmethoxyhexyl]oxolan-3-yl]benzoic acid is sourced from PubChem (CID 130238229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).