7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid

C27H37NO3 — CID 139601792

IUPAC7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
SMILESCCc1ccc(C(OC2CCN(CCCCCCC(=O)O)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H37NO3/c1-2-22-13-15-24(16-14-22)27(23-10-6-5-7-11-23)31-25-17-20-28(21-18-25)19-9-4-3-8-12-26(29)30/h5-7,10-11,13-16,25,27H,2-4,8-9,12,17-21H2,1H3,(H,29,30)
InChIKeySVEUBDVBFQZCQV-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.85
Rot. Bonds12

About 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid

7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid (PubChem CID 139601792) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
PubChem CID139601792
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
SMILESCCc1ccc(C(OC2CCN(CCCCCCC(=O)O)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H37NO3/c1-2-22-13-15-24(16-14-22)27(23-10-6-5-7-11-23)31-25-17-20-28(21-18-25)19-9-4-3-8-12-26(29)30/h5-7,10-11,13-16,25,27H,2-4,8-9,12,17-21H2,1H3,(H,29,30)
InChIKeySVEUBDVBFQZCQV-UHFFFAOYSA-N
XLogP5.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
4-[(4-ethylphenyl)-phenylmethoxy]piperidine-1-carboxylic acid
CID 67830997
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
3-[4-[bis(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 10316907
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid (CID 139601792) is 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid is CCc1ccc(C(OC2CCN(CCCCCCC(=O)O)CC2)c2ccccc2)cc1.
What is the InChIKey of 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
The InChIKey is SVEUBDVBFQZCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-2-22-13-15-24(16-14-22)27(23-10-6-5-7-11-23)31-25-17-20-28(21-18-25)19-9-4-3-8-12-26(29)30/h5-7,10-11,13-16,25,27H,2-4,8-9,12,17-21H2,1H3,(H,29,30).
What are the key properties of 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid?
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid has a molecular weight of 423.60 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid is sourced from PubChem (CID 139601792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).