1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate

C51H74O10 — CID 159257334

IUPAC1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate
SMILESCCc1ccc(CC)cc1.CCc1ccc(OC)cc1.CCc1cccc(CC)c1.COc1ccc(-c2ccc(OC)cc2)cc1.COc1ccc(OC)cc1.O.O.O.O.O
InChIInChI=1S/C14H14O2.2C10H14.C9H12O.C8H10O2.5H2O/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12;1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-8-4-6-9(10-2)7-5-8;1-9-7-3-5-8(10-2)6-4-7;;;;;/h3-10H,1-2H3;2*5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3;5*1H2
InChIKeyUESXTGCNLQQOKC-UHFFFAOYSA-N
MW847.14 g/mol
LogP8.83
Rot. Bonds11

About 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate

1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate (PubChem CID 159257334) has the molecular formula C51H74O10 and a molecular weight of 847.14 g/mol. Its IUPAC name is 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate.

Molecular Properties

Compound Name1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate
PubChem CID159257334
Molecular FormulaC51H74O10
Molecular Weight847.14 g/mol
Exact Mass846.53
IUPAC Name1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate
SMILESCCc1ccc(CC)cc1.CCc1ccc(OC)cc1.CCc1cccc(CC)c1.COc1ccc(-c2ccc(OC)cc2)cc1.COc1ccc(OC)cc1.O.O.O.O.O
InChIInChI=1S/C14H14O2.2C10H14.C9H12O.C8H10O2.5H2O/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12;1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-8-4-6-9(10-2)7-5-8;1-9-7-3-5-8(10-2)6-4-7;;;;;/h3-10H,1-2H3;2*5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3;5*1H2
InChIKeyUESXTGCNLQQOKC-UHFFFAOYSA-N
XLogP8.83
TPSA203.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341
1-chloro-3-[2-[4-(4-methoxyphenyl)phenyl]ethyl]benzene
CID 173351843
anisole;ethane;ethylbenzene;toluene
CID 91215230
N-[[3-(4-methoxyphenyl)phenyl]methyl]thiohydroxylamine
CID 90720567
3-(4-ethylphenyl)-5-methoxyphenol
CID 53220748
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
1-(3-ethylphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 105018704
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate?
The IUPAC name of 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate (CID 159257334) is 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate.
What is the SMILES notation for 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate?
The canonical SMILES for 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate is CCc1ccc(CC)cc1.CCc1ccc(OC)cc1.CCc1cccc(CC)c1.COc1ccc(-c2ccc(OC)cc2)cc1.COc1ccc(OC)cc1.O.O.O.O.O.
What is the InChIKey of 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate?
The InChIKey is UESXTGCNLQQOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.2C10H14.C9H12O.C8H10O2.5H2O/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12;1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-8-4-6-9(10-2)7-5-8;1-9-7-3-5-8(10-2)6-4-7;;;;;/h3-10H,1-2H3;2*5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3;5*1H2.
What are the key properties of 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate?
1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate has a molecular weight of 847.14 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate is sourced from PubChem (CID 159257334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).