1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene

C35H48O10 — CID 134166680

IUPAC1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene
SMILESCOCCOc1cc(COc2cc(CC(C)C)cc(OCc3cc(OCCOC)cc(OCOC)c3)c2)cc(OCCOC)c1
InChIInChI=1S/C35H48O10/c1-26(2)13-27-14-33(43-23-28-16-30(40-10-7-36-3)20-31(17-28)41-11-8-37-4)22-34(15-27)44-24-29-18-32(42-12-9-38-5)21-35(19-29)45-25-39-6/h14-22,26H,7-13,23-25H2,1-6H3
InChIKeyAVWYPUZTSOVESU-UHFFFAOYSA-N
MW628.76 g/mol
LogP6.10
Rot. Bonds23

About 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene

1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene (PubChem CID 134166680) has the molecular formula C35H48O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene
PubChem CID134166680
Molecular FormulaC35H48O10
Molecular Weight628.76 g/mol
Exact Mass628.32
IUPAC Name1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene
SMILESCOCCOc1cc(COc2cc(CC(C)C)cc(OCc3cc(OCCOC)cc(OCOC)c3)c2)cc(OCCOC)c1
InChIInChI=1S/C35H48O10/c1-26(2)13-27-14-33(43-23-28-16-30(40-10-7-36-3)20-31(17-28)41-11-8-37-4)22-34(15-27)44-24-29-18-32(42-12-9-38-5)21-35(19-29)45-25-39-6/h14-22,26H,7-13,23-25H2,1-6H3
InChIKeyAVWYPUZTSOVESU-UHFFFAOYSA-N
XLogP6.10
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane
CID 159523850
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
1-(2-methoxyethoxy)-3-(2-methylpropyl)benzene
CID 58531244
[3,5-bis[[3,5-bis[[3,5-bis(2-methoxyethoxymethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanol
CID 10796614
3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid
CID 11193481
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
4-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-one
CID 118514400
1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene
CID 170133616
[3,5-bis(methoxymethoxy)phenyl]methoxy-ethyl-dimethylsilane
CID 54178532
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
N-[1-[3-chloro-5-(2-methoxyethoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 118252008
1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 54771674

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene?
The IUPAC name of 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene (CID 134166680) is 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene?
The canonical SMILES for 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene is COCCOc1cc(COc2cc(CC(C)C)cc(OCc3cc(OCCOC)cc(OCOC)c3)c2)cc(OCCOC)c1.
What is the InChIKey of 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene?
The InChIKey is AVWYPUZTSOVESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O10/c1-26(2)13-27-14-33(43-23-28-16-30(40-10-7-36-3)20-31(17-28)41-11-8-37-4)22-34(15-27)44-24-29-18-32(42-12-9-38-5)21-35(19-29)45-25-39-6/h14-22,26H,7-13,23-25H2,1-6H3.
What are the key properties of 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene?
1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene has a molecular weight of 628.76 g/mol, XLogP of 6.10, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene is sourced from PubChem (CID 134166680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).