1-(2-decoxy-5-phenylmethoxyphenyl)ethanone

C25H34O3 — CID 86036913

IUPAC1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
SMILESCCCCCCCCCCOc1ccc(OCc2ccccc2)cc1C(C)=O
InChIInChI=1S/C25H34O3/c1-3-4-5-6-7-8-9-13-18-27-25-17-16-23(19-24(25)21(2)26)28-20-22-14-11-10-12-15-22/h10-12,14-17,19H,3-9,13,18,20H2,1-2H3
InChIKeyRTXMFWPEOKNLKX-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.99
Rot. Bonds14

About 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone

1-(2-decoxy-5-phenylmethoxyphenyl)ethanone (PubChem CID 86036913) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
PubChem CID86036913
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
SMILESCCCCCCCCCCOc1ccc(OCc2ccccc2)cc1C(C)=O
InChIInChI=1S/C25H34O3/c1-3-4-5-6-7-8-9-13-18-27-25-17-16-23(19-24(25)21(2)26)28-20-22-14-11-10-12-15-22/h10-12,14-17,19H,3-9,13,18,20H2,1-2H3
InChIKeyRTXMFWPEOKNLKX-UHFFFAOYSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
2-hexoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 17086084
2,5-didodecoxybenzoic acid
CID 168826367
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458

Frequently Asked Questions

What is the IUPAC name of 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone (CID 86036913) is 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone is CCCCCCCCCCOc1ccc(OCc2ccccc2)cc1C(C)=O.
What is the InChIKey of 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone?
The InChIKey is RTXMFWPEOKNLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-3-4-5-6-7-8-9-13-18-27-25-17-16-23(19-24(25)21(2)26)28-20-22-14-11-10-12-15-22/h10-12,14-17,19H,3-9,13,18,20H2,1-2H3.
What are the key properties of 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone?
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone has a molecular weight of 382.54 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decoxy-5-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 86036913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).