2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid

C19H25NO4 — CID 138029154

IUPAC2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCC(NC(=O)C1CC/C=C\CCC1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-14(15-9-11-17(12-10-15)24-13-18(21)22)20-19(23)16-7-5-3-2-4-6-8-16/h2-3,9-12,14,16H,4-8,13H2,1H3,(H,20,23)(H,21,22)/b3-2-
InChIKeyADBVMJRXSDVRQV-IHWYPQMZSA-N
MW331.41 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid

2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 138029154) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid
PubChem CID138029154
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCC(NC(=O)C1CC/C=C\CCC1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-14(15-9-11-17(12-10-15)24-13-18(21)22)20-19(23)16-7-5-3-2-4-6-8-16/h2-3,9-12,14,16H,4-8,13H2,1H3,(H,20,23)(H,21,22)/b3-2-
InChIKeyADBVMJRXSDVRQV-IHWYPQMZSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid
CID 129468768
N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
2-[4-[1-(spiro[2.2]pentane-2-carbonylamino)ethyl]phenoxy]acetic acid
CID 122109303
2-[4-[(1R)-1-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 129469380
N-[(1S)-1-(4-phenylphenyl)ethyl]cyclobutanecarboxamide
CID 25381115
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 46485862
N-[1-[4-(2-methylpropyl)phenyl]ethyl]cyclopentanecarboxamide
CID 112791720
N-[1-[4-(aminomethyl)phenyl]ethyl]cyclopentanecarboxamide
CID 54936832
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclobutanecarboxamide
CID 34483284
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid (CID 138029154) is 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid is CC(NC(=O)C1CC/C=C\CCC1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is ADBVMJRXSDVRQV-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(15-9-11-17(12-10-15)24-13-18(21)22)20-19(23)16-7-5-3-2-4-6-8-16/h2-3,9-12,14,16H,4-8,13H2,1H3,(H,20,23)(H,21,22)/b3-2-.
What are the key properties of 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 331.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 138029154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).