(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid

C18H23NO5 — CID 120693536

IUPAC(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C18H23NO5/c1-2-3-4-16(18(21)22)19-17(20)13-5-7-14(8-6-13)24-15-9-11-23-12-10-15/h2-3,5-8,15-16H,4,9-12H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyHBUBCGUBPSVEPY-NSCUHMNNSA-N
MW333.38 g/mol
LogP2.39
Rot. Bonds7

About (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid

(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid (PubChem CID 120693536) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
PubChem CID120693536
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C18H23NO5/c1-2-3-4-16(18(21)22)19-17(20)13-5-7-14(8-6-13)24-15-9-11-23-12-10-15/h2-3,5-8,15-16H,4,9-12H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyHBUBCGUBPSVEPY-NSCUHMNNSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid (CID 120693536) is (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O.
What is the InChIKey of (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid?
The InChIKey is HBUBCGUBPSVEPY-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-3-4-16(18(21)22)19-17(20)13-5-7-14(8-6-13)24-15-9-11-23-12-10-15/h2-3,5-8,15-16H,4,9-12H2,1H3,(H,19,20)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid?
(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).