ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate

C24H34O5 — CID 144504699

IUPACethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate
SMILESCC.CC.COC(=O)CCc1cc(C)c(Oc2ccc(OC)c(C=O)c2)c(C)c1
InChIInChI=1S/C20H22O5.2C2H6/c1-13-9-15(5-8-19(22)24-4)10-14(2)20(13)25-17-6-7-18(23-3)16(11-17)12-21;2*1-2/h6-7,9-12H,5,8H2,1-4H3;2*1-2H3
InChIKeyGNTJPHNNEWQGJQ-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.07
Rot. Bonds7

About ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate

ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate (PubChem CID 144504699) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate
PubChem CID144504699
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Nameethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate
SMILESCC.CC.COC(=O)CCc1cc(C)c(Oc2ccc(OC)c(C=O)c2)c(C)c1
InChIInChI=1S/C20H22O5.2C2H6/c1-13-9-15(5-8-19(22)24-4)10-14(2)20(13)25-17-6-7-18(23-3)16(11-17)12-21;2*1-2/h6-7,9-12H,5,8H2,1-4H3;2*1-2H3
InChIKeyGNTJPHNNEWQGJQ-UHFFFAOYSA-N
XLogP6.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-formyl-4-methoxyphenyl)propanoate
CID 87139942
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfonylpropanamide
CID 123164997
ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate
CID 143592647
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfanylpropanamide
CID 144504663
methyl 2-[3-ethyl-4-(4-methoxyphenoxy)-5-methylphenyl]acetate
CID 144504941
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-1-piperidin-1-ylpropan-1-one
CID 123795982
ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
methyl 3-(4-formylphenyl)propanoate
CID 11063253
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate?
The IUPAC name of ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate (CID 144504699) is ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate?
The canonical SMILES for ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate is CC.CC.COC(=O)CCc1cc(C)c(Oc2ccc(OC)c(C=O)c2)c(C)c1.
What is the InChIKey of ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate?
The InChIKey is GNTJPHNNEWQGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5.2C2H6/c1-13-9-15(5-8-19(22)24-4)10-14(2)20(13)25-17-6-7-18(23-3)16(11-17)12-21;2*1-2/h6-7,9-12H,5,8H2,1-4H3;2*1-2H3.
What are the key properties of ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate?
ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate has a molecular weight of 402.53 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate is sourced from PubChem (CID 144504699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).