2,4-bis(phenylmethoxy)-1-undecoxybenzene

C31H40O3 — CID 172808268

IUPAC2,4-bis(phenylmethoxy)-1-undecoxybenzene
SMILESCCCCCCCCCCCOc1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C31H40O3/c1-2-3-4-5-6-7-8-9-16-23-32-30-22-21-29(33-25-27-17-12-10-13-18-27)24-31(30)34-26-28-19-14-11-15-20-28/h10-15,17-22,24H,2-9,16,23,25-26H2,1H3
InChIKeyRUTYKWNFAAWQPJ-UHFFFAOYSA-N
MW460.66 g/mol
LogP8.75
Rot. Bonds17

About 2,4-bis(phenylmethoxy)-1-undecoxybenzene

2,4-bis(phenylmethoxy)-1-undecoxybenzene (PubChem CID 172808268) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2,4-bis(phenylmethoxy)-1-undecoxybenzene.

Molecular Properties

Compound Name2,4-bis(phenylmethoxy)-1-undecoxybenzene
PubChem CID172808268
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name2,4-bis(phenylmethoxy)-1-undecoxybenzene
SMILESCCCCCCCCCCCOc1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C31H40O3/c1-2-3-4-5-6-7-8-9-16-23-32-30-22-21-29(33-25-27-17-12-10-13-18-27)24-31(30)34-26-28-19-14-11-15-20-28/h10-15,17-22,24H,2-9,16,23,25-26H2,1H3
InChIKeyRUTYKWNFAAWQPJ-UHFFFAOYSA-N
XLogP8.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.75
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

butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
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CID 86036913
4,9,14,19,24-pentaoctoxy-26,28,30,32,34-pentakis(phenylmethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
CID 139095510
1-butyl-4-phenylmethoxy-2-propoxybenzene
CID 139774121
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
phenoxymethylbenzene;tetradecane
CID 175006528
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
CID 58627192
2-(4-chlorobutoxy)-1-ethyl-4-phenylmethoxybenzene
CID 10687073
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
CID 101207544
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(phenylmethoxy)-1-undecoxybenzene?
The IUPAC name of 2,4-bis(phenylmethoxy)-1-undecoxybenzene (CID 172808268) is 2,4-bis(phenylmethoxy)-1-undecoxybenzene.
What is the SMILES notation for 2,4-bis(phenylmethoxy)-1-undecoxybenzene?
The canonical SMILES for 2,4-bis(phenylmethoxy)-1-undecoxybenzene is CCCCCCCCCCCOc1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 2,4-bis(phenylmethoxy)-1-undecoxybenzene?
The InChIKey is RUTYKWNFAAWQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O3/c1-2-3-4-5-6-7-8-9-16-23-32-30-22-21-29(33-25-27-17-12-10-13-18-27)24-31(30)34-26-28-19-14-11-15-20-28/h10-15,17-22,24H,2-9,16,23,25-26H2,1H3.
What are the key properties of 2,4-bis(phenylmethoxy)-1-undecoxybenzene?
2,4-bis(phenylmethoxy)-1-undecoxybenzene has a molecular weight of 460.66 g/mol, XLogP of 8.75, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(phenylmethoxy)-1-undecoxybenzene is sourced from PubChem (CID 172808268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).