4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C23H32N2O4 — CID 70514891

IUPAC4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESCCCCCC(=O)N(C)N=C[C@H]1[C@@H](CCc2ccc(C(=O)O)cc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H32N2O4/c1-3-4-5-6-22(26)25(2)24-15-19-18(20-13-14-21(19)29-20)12-9-16-7-10-17(11-8-16)23(27)28/h7-8,10-11,15,18-21H,3-6,9,12-14H2,1-2H3,(H,27,28)/t18-,19+,20-,21+/m1/s1
InChIKeyMUNQGQXFNZYQAF-MHTWAQMVSA-N
MW400.52 g/mol
LogP4.14
Rot. Bonds10

About 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70514891) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
PubChem CID70514891
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESCCCCCC(=O)N(C)N=C[C@H]1[C@@H](CCc2ccc(C(=O)O)cc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H32N2O4/c1-3-4-5-6-22(26)25(2)24-15-19-18(20-13-14-21(19)29-20)12-9-16-7-10-17(11-8-16)23(27)28/h7-8,10-11,15,18-21H,3-6,9,12-14H2,1-2H3,(H,27,28)/t18-,19+,20-,21+/m1/s1
InChIKeyMUNQGQXFNZYQAF-MHTWAQMVSA-N
XLogP4.14
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514578
4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498299
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646
4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498062
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 70515181
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
ethane;4-propylbenzoic acid
CID 91047964
2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
CID 57236013

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70514891) is 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is CCCCCC(=O)N(C)N=C[C@H]1[C@@H](CCc2ccc(C(=O)O)cc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The InChIKey is MUNQGQXFNZYQAF-MHTWAQMVSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-3-4-5-6-22(26)25(2)24-15-19-18(20-13-14-21(19)29-20)12-9-16-7-10-17(11-8-16)23(27)28/h7-8,10-11,15,18-21H,3-6,9,12-14H2,1-2H3,(H,27,28)/t18-,19+,20-,21+/m1/s1.
What are the key properties of 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70514891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).