2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid

C21H23NO4 — CID 119184005

IUPAC2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)N2CCCC(c3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO4/c23-20(24)15-26-19-10-4-8-18(14-19)21(25)22-12-5-9-17(11-13-22)16-6-2-1-3-7-16/h1-4,6-8,10,14,17H,5,9,11-13,15H2,(H,23,24)
InChIKeyNUVHYODTUHGHJG-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.56
Rot. Bonds5

About 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid

2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid (PubChem CID 119184005) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
PubChem CID119184005
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)N2CCCC(c3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO4/c23-20(24)15-26-19-10-4-8-18(14-19)21(25)22-12-5-9-17(11-13-22)16-6-2-1-3-7-16/h1-4,6-8,10,14,17H,5,9,11-13,15H2,(H,23,24)
InChIKeyNUVHYODTUHGHJG-UHFFFAOYSA-N
XLogP3.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 119182165
2-[3-[4-(2-fluorophenyl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552733
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
2-[3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)phenoxy]acetic acid
CID 119186874
2-[3-[1-(1H-indole-2-carbonyl)piperidin-4-yl]phenoxy]acetic acid
CID 22399450
[6-(3-methoxyphenyl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56864623
2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119186986
2-[3-(3-methyl-2-phenylazetidine-1-carbonyl)phenoxy]acetic acid
CID 119187127
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
2-[3-[(3S)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 146136334
2-[3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119184827

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid (CID 119184005) is 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)N2CCCC(c3ccccc3)CC2)c1.
What is the InChIKey of 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid?
The InChIKey is NUVHYODTUHGHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-20(24)15-26-19-10-4-8-18(14-19)21(25)22-12-5-9-17(11-13-22)16-6-2-1-3-7-16/h1-4,6-8,10,14,17H,5,9,11-13,15H2,(H,23,24).
What are the key properties of 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid?
2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 119184005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).