1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene

C39H48O5 — CID 121286376

IUPAC1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2cc(-c3ccc(CCCOCOCCOC)cc3)cc(-c3ccc(OCCCC)cc3)c2)cc1
InChIInChI=1S/C39H48O5/c1-4-6-23-43-38-18-14-33(15-19-38)36-27-35(28-37(29-36)34-16-20-39(21-17-34)44-24-7-5-2)32-12-10-31(11-13-32)9-8-22-41-30-42-26-25-40-3/h10-21,27-29H,4-9,22-26,30H2,1-3H3
InChIKeyFZTZLUXMOPEGAX-UHFFFAOYSA-N
MW596.81 g/mol
LogP9.62
Rot. Bonds20

About 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene

1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene (PubChem CID 121286376) has the molecular formula C39H48O5 and a molecular weight of 596.81 g/mol. Its IUPAC name is 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene
PubChem CID121286376
Molecular FormulaC39H48O5
Molecular Weight596.81 g/mol
Exact Mass596.35
IUPAC Name1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2cc(-c3ccc(CCCOCOCCOC)cc3)cc(-c3ccc(OCCCC)cc3)c2)cc1
InChIInChI=1S/C39H48O5/c1-4-6-23-43-38-18-14-33(15-19-38)36-27-35(28-37(29-36)34-16-20-39(21-17-34)44-24-7-5-2)32-12-10-31(11-13-32)9-8-22-41-30-42-26-25-40-3/h10-21,27-29H,4-9,22-26,30H2,1-3H3
InChIKeyFZTZLUXMOPEGAX-UHFFFAOYSA-N
XLogP9.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[3-(4-hydroxyphenyl)-5-[4-(3-hydroxypropyl)phenyl]phenyl]phenol;1-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]-3-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)benzene
CID 158482476
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
CID 19789101
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
1-(2-methoxyethyl)-4-(4-pentylphenyl)benzene
CID 58090333
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
1-(methoxymethoxy)-4-[4-[4-(pentoxymethyl)phenyl]phenyl]benzene
CID 139620360
1-hexoxy-4-pentylbenzene
CID 54277450
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene?
The IUPAC name of 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene (CID 121286376) is 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene.
What is the SMILES notation for 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene?
The canonical SMILES for 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene is CCCCOc1ccc(-c2cc(-c3ccc(CCCOCOCCOC)cc3)cc(-c3ccc(OCCCC)cc3)c2)cc1.
What is the InChIKey of 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene?
The InChIKey is FZTZLUXMOPEGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O5/c1-4-6-23-43-38-18-14-33(15-19-38)36-27-35(28-37(29-36)34-16-20-39(21-17-34)44-24-7-5-2)32-12-10-31(11-13-32)9-8-22-41-30-42-26-25-40-3/h10-21,27-29H,4-9,22-26,30H2,1-3H3.
What are the key properties of 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene?
1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene has a molecular weight of 596.81 g/mol, XLogP of 9.62, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-butoxyphenyl)-5-[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]benzene is sourced from PubChem (CID 121286376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).