4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid

C14H19NO4 — CID 115055659

IUPAC4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
SMILESCOc1ccc(N2CCCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO4/c1-19-12-5-3-11(4-6-12)15-9-2-7-14(18,8-10-15)13(16)17/h3-6,18H,2,7-10H2,1H3,(H,16,17)
InChIKeyBQSLIUZXVRDVPY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.50
Rot. Bonds3

About 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid

4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid (PubChem CID 115055659) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
PubChem CID115055659
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
SMILESCOc1ccc(N2CCCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO4/c1-19-12-5-3-11(4-6-12)15-9-2-7-14(18,8-10-15)13(16)17/h3-6,18H,2,7-10H2,1H3,(H,16,17)
InChIKeyBQSLIUZXVRDVPY-UHFFFAOYSA-N
XLogP1.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)piperidine
CID 10130315
(Z)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 21307379
(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 22731222
4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid
CID 115055686
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19868117
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 113198428
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid (CID 115055659) is 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid is COc1ccc(N2CCCC(O)(C(=O)O)CC2)cc1.
What is the InChIKey of 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid?
The InChIKey is BQSLIUZXVRDVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-19-12-5-3-11(4-6-12)15-9-2-7-14(18,8-10-15)13(16)17/h3-6,18H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid?
4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid is sourced from PubChem (CID 115055659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).