2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene

C21H28O4 — CID 178159435

IUPAC2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(-c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H28O4/c1-6-7-8-9-15-12-19(24-4)21(20(13-15)25-5)16-10-11-17(22-2)18(14-16)23-3/h10-14H,6-9H2,1-5H3
InChIKeyZROAFCRKKHIVKJ-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.12
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene

2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene (PubChem CID 178159435) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
PubChem CID178159435
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(-c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H28O4/c1-6-7-8-9-15-12-19(24-4)21(20(13-15)25-5)16-10-11-17(22-2)18(14-16)23-3/h10-14H,6-9H2,1-5H3
InChIKeyZROAFCRKKHIVKJ-UHFFFAOYSA-N
XLogP5.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.12
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-(2,6-dimethoxy-4-pentylphenyl)pyridine
CID 178159447
2,6-dimethoxy-4-pentylphenol
CID 22625510
2-bromo-1,3-dimethoxy-5-pentylbenzene
CID 14964361
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725
CID 66930918
CID 66930918
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
4-hexyl-2-methoxyaniline
CID 70551686
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
7-methoxy-5-pentyl-1-benzofuran
CID 70233680

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene (CID 178159435) is 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene is CCCCCc1cc(OC)c(-c2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene?
The InChIKey is ZROAFCRKKHIVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-6-7-8-9-15-12-19(24-4)21(20(13-15)25-5)16-10-11-17(22-2)18(14-16)23-3/h10-14H,6-9H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene?
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene has a molecular weight of 344.45 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene is sourced from PubChem (CID 178159435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).