4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid

C27H35NO4 — CID 69428656

IUPAC4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid
SMILESO=C(O)CC(=O)C(CCC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1
InChIInChI=1S/C27H35NO4/c29-25(21-27(30)31)26(32-20-19-28-17-9-1-2-10-18-28)16-15-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,24,26H,1-2,9-10,15-21H2,(H,30,31)
InChIKeyLWCJAWAQYMAMNV-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.90
Rot. Bonds12

About 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid

4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid (PubChem CID 69428656) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid
PubChem CID69428656
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid
SMILESO=C(O)CC(=O)C(CCC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1
InChIInChI=1S/C27H35NO4/c29-25(21-27(30)31)26(32-20-19-28-17-9-1-2-10-18-28)16-15-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,24,26H,1-2,9-10,15-21H2,(H,30,31)
InChIKeyLWCJAWAQYMAMNV-UHFFFAOYSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diphenylpropyl)azepane;hydrochloride
CID 3084164
2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
CID 54582119
1-(6,6-diphenylhexyl)piperidine
CID 161365973
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
N-[2-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]propan-2-amine
CID 62458613
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
(1-phenyl-3-piperidin-1-ylpropyl) N-phenylcarbamate;hydrochloride
CID 3056701
3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 53215587
benzhydryl N-(2-piperidin-1-ylethyl)carbamate
CID 171986616
1-(3-chloro-3-phenylpropyl)piperidine;hydrochloride
CID 67656037
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid?
The IUPAC name of 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid (CID 69428656) is 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid?
The canonical SMILES for 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid is O=C(O)CC(=O)C(CCC(c1ccccc1)c1ccccc1)OCCN1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid?
The InChIKey is LWCJAWAQYMAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c29-25(21-27(30)31)26(32-20-19-28-17-9-1-2-10-18-28)16-15-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,24,26H,1-2,9-10,15-21H2,(H,30,31).
What are the key properties of 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid?
4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid has a molecular weight of 437.58 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethoxy]-3-oxo-7,7-diphenylheptanoic acid is sourced from PubChem (CID 69428656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).