4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene

C32H50O4 — CID 11409401

IUPAC4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
SMILESCCCCCOc1ccc(-c2ccc(OCCCCC)c(OCCCCC)c2)cc1OCCCCC
InChIInChI=1S/C32H50O4/c1-5-9-13-21-33-29-19-17-27(25-31(29)35-23-15-11-7-3)28-18-20-30(34-22-14-10-6-2)32(26-28)36-24-16-12-8-4/h17-20,25-26H,5-16,21-24H2,1-4H3
InChIKeyAWHHRJDJKCNJRS-UHFFFAOYSA-N
MW498.75 g/mol
LogP9.63
Rot. Bonds21

About 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene

4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene (PubChem CID 11409401) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene.

Molecular Properties

Compound Name4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
PubChem CID11409401
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
SMILESCCCCCOc1ccc(-c2ccc(OCCCCC)c(OCCCCC)c2)cc1OCCCCC
InChIInChI=1S/C32H50O4/c1-5-9-13-21-33-29-19-17-27(25-31(29)35-23-15-11-7-3)28-18-20-30(34-22-14-10-6-2)32(26-28)36-24-16-12-8-4/h17-20,25-26H,5-16,21-24H2,1-4H3
InChIKeyAWHHRJDJKCNJRS-UHFFFAOYSA-N
XLogP9.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
1,4,5,8-tetrahexoxyanthracene
CID 101142141
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
3,4-di(tridecoxy)benzoic acid
CID 66940296
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene?
The IUPAC name of 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene (CID 11409401) is 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene.
What is the SMILES notation for 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene?
The canonical SMILES for 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene is CCCCCOc1ccc(-c2ccc(OCCCCC)c(OCCCCC)c2)cc1OCCCCC.
What is the InChIKey of 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene?
The InChIKey is AWHHRJDJKCNJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4/c1-5-9-13-21-33-29-19-17-27(25-31(29)35-23-15-11-7-3)28-18-20-30(34-22-14-10-6-2)32(26-28)36-24-16-12-8-4/h17-20,25-26H,5-16,21-24H2,1-4H3.
What are the key properties of 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene?
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene has a molecular weight of 498.75 g/mol, XLogP of 9.63, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene is sourced from PubChem (CID 11409401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).