4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol

C27H40O7 — CID 23147308

IUPAC4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol
SMILESCCc1c(OCOC)cc(OCOC)c(-c2cccc(CCC(C)O)c2)c1CCOCCOC
InChIInChI=1S/C27H40O7/c1-6-23-24(12-13-32-15-14-29-3)27(22-9-7-8-21(16-22)11-10-20(2)28)26(34-19-31-5)17-25(23)33-18-30-4/h7-9,16-17,20,28H,6,10-15,18-19H2,1-5H3
InChIKeyZAJSYJFNMYPXRT-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.40
Rot. Bonds17

About 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol

4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol (PubChem CID 23147308) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol.

Molecular Properties

Compound Name4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol
PubChem CID23147308
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol
SMILESCCc1c(OCOC)cc(OCOC)c(-c2cccc(CCC(C)O)c2)c1CCOCCOC
InChIInChI=1S/C27H40O7/c1-6-23-24(12-13-32-15-14-29-3)27(22-9-7-8-21(16-22)11-10-20(2)28)26(34-19-31-5)17-25(23)33-18-30-4/h7-9,16-17,20,28H,6,10-15,18-19H2,1-5H3
InChIKeyZAJSYJFNMYPXRT-UHFFFAOYSA-N
XLogP4.40
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol?
The IUPAC name of 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol (CID 23147308) is 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol.
What is the SMILES notation for 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol?
The canonical SMILES for 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol is CCc1c(OCOC)cc(OCOC)c(-c2cccc(CCC(C)O)c2)c1CCOCCOC.
What is the InChIKey of 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol?
The InChIKey is ZAJSYJFNMYPXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-6-23-24(12-13-32-15-14-29-3)27(22-9-7-8-21(16-22)11-10-20(2)28)26(34-19-31-5)17-25(23)33-18-30-4/h7-9,16-17,20,28H,6,10-15,18-19H2,1-5H3.
What are the key properties of 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol?
4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol has a molecular weight of 476.61 g/mol, XLogP of 4.40, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol is sourced from PubChem (CID 23147308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).