1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene

C34H44Cl2O4 — CID 167181567

IUPAC1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene
SMILESCOc1cc(OCCOc2cc(C(C)(C)CCC(C)(C)c3cccc(Cl)c3Cl)ccc2OC)cc(C(C)(C)C)c1
InChIInChI=1S/C34H44Cl2O4/c1-32(2,3)24-19-25(37-8)22-26(20-24)39-17-18-40-30-21-23(13-14-29(30)38-9)33(4,5)15-16-34(6,7)27-11-10-12-28(35)31(27)36/h10-14,19-22H,15-18H2,1-9H3
InChIKeyIEEGZFPODLAJPD-UHFFFAOYSA-N
MW587.63 g/mol
LogP9.80
Rot. Bonds12

About 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene

1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene (PubChem CID 167181567) has the molecular formula C34H44Cl2O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene
PubChem CID167181567
Molecular FormulaC34H44Cl2O4
Molecular Weight587.63 g/mol
Exact Mass586.26
IUPAC Name1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene
SMILESCOc1cc(OCCOc2cc(C(C)(C)CCC(C)(C)c3cccc(Cl)c3Cl)ccc2OC)cc(C(C)(C)C)c1
InChIInChI=1S/C34H44Cl2O4/c1-32(2,3)24-19-25(37-8)22-26(20-24)39-17-18-40-30-21-23(13-14-29(30)38-9)33(4,5)15-16-34(6,7)27-11-10-12-28(35)31(27)36/h10-14,19-22H,15-18H2,1-9H3
InChIKeyIEEGZFPODLAJPD-UHFFFAOYSA-N
XLogP9.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 59.80
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

1-tert-butyl-3-[4-(3-chloro-5-methoxyphenyl)-4-methylpentoxy]-5-ethoxybenzene
CID 155459255
2-(5-tert-butyl-2-methoxyphenoxy)ethanamine
CID 96672636
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
2-chloro-5-[2-(2-methoxyphenoxy)ethoxy]-1,3-dimethylbenzene
CID 2284147
2-chloro-1-[2-(3-methoxyphenoxy)ethoxy]-4-methylbenzene
CID 2898830
1,2-dichloro-3-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzene
CID 2289149
3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 81022420
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene
CID 162237588
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
1-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 141365306
1-(3,4-dimethoxyphenyl)-1-(3-methoxyphenyl)ethanol
CID 62787623

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene?
The IUPAC name of 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene (CID 167181567) is 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene.
What is the SMILES notation for 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene?
The canonical SMILES for 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene is COc1cc(OCCOc2cc(C(C)(C)CCC(C)(C)c3cccc(Cl)c3Cl)ccc2OC)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene?
The InChIKey is IEEGZFPODLAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44Cl2O4/c1-32(2,3)24-19-25(37-8)22-26(20-24)39-17-18-40-30-21-23(13-14-29(30)38-9)33(4,5)15-16-34(6,7)27-11-10-12-28(35)31(27)36/h10-14,19-22H,15-18H2,1-9H3.
What are the key properties of 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene?
1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene has a molecular weight of 587.63 g/mol, XLogP of 9.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[5-[5-(2,3-dichlorophenyl)-2,5-dimethylhexan-2-yl]-2-methoxyphenoxy]ethoxy]-5-methoxybenzene is sourced from PubChem (CID 167181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).