2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane

C24H32O3 — CID 54047202

IUPAC2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
SMILESc1ccc(COc2ccc(OCCCCCCCCCC3CO3)cc2)cc1
InChIInChI=1S/C24H32O3/c1(2-4-9-13-24-20-27-24)3-5-10-18-25-22-14-16-23(17-15-22)26-19-21-11-7-6-8-12-21/h6-8,11-12,14-17,24H,1-5,9-10,13,18-20H2
InChIKeyLQKDAJQVCUYMMO-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.16
Rot. Bonds14

About 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane

2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane (PubChem CID 54047202) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane.

Molecular Properties

Compound Name2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
PubChem CID54047202
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
SMILESc1ccc(COc2ccc(OCCCCCCCCCC3CO3)cc2)cc1
InChIInChI=1S/C24H32O3/c1(2-4-9-13-24-20-27-24)3-5-10-18-25-22-14-16-23(17-15-22)26-19-21-11-7-6-8-12-21/h6-8,11-12,14-17,24H,1-5,9-10,13,18-20H2
InChIKeyLQKDAJQVCUYMMO-UHFFFAOYSA-N
XLogP6.16
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
2-(3-phenoxypropyl)oxirane
CID 23468414
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenol
CID 174516369
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
4-[4-(oxiran-2-yl)butoxy]benzaldehyde
CID 147953263
2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine
CID 87453851
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane?
The IUPAC name of 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane (CID 54047202) is 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane.
What is the SMILES notation for 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane?
The canonical SMILES for 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane is c1ccc(COc2ccc(OCCCCCCCCCC3CO3)cc2)cc1.
What is the InChIKey of 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane?
The InChIKey is LQKDAJQVCUYMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1(2-4-9-13-24-20-27-24)3-5-10-18-25-22-14-16-23(17-15-22)26-19-21-11-7-6-8-12-21/h6-8,11-12,14-17,24H,1-5,9-10,13,18-20H2.
What are the key properties of 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane?
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane has a molecular weight of 368.52 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane is sourced from PubChem (CID 54047202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).