carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate

C21H24O7 — CID 123232367

IUPACcarbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C)cc2OC)c(C)c1.O=C=O
InChIInChI=1S/C20H24O5.CO2/c1-14-6-8-18(19(12-14)22-3)25-11-5-10-24-17-9-7-16(13-15(17)2)20(21)23-4;2-1-3/h6-9,12-13H,5,10-11H2,1-4H3;
InChIKeyKOGPFYYFJMQFPJ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.36
Rot. Bonds8

About carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate

carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate (PubChem CID 123232367) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate.

Molecular Properties

Compound Namecarbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate
PubChem CID123232367
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Namecarbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C)cc2OC)c(C)c1.O=C=O
InChIInChI=1S/C20H24O5.CO2/c1-14-6-8-18(19(12-14)22-3)25-11-5-10-24-17-9-7-16(13-15(17)2)20(21)23-4;2-1-3/h6-9,12-13H,5,10-11H2,1-4H3;
InChIKeyKOGPFYYFJMQFPJ-UHFFFAOYSA-N
XLogP3.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780517
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate?
The IUPAC name of carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate (CID 123232367) is carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate.
What is the SMILES notation for carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate?
The canonical SMILES for carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate is COC(=O)c1ccc(OCCCOc2ccc(C)cc2OC)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate?
The InChIKey is KOGPFYYFJMQFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5.CO2/c1-14-6-8-18(19(12-14)22-3)25-11-5-10-24-17-9-7-16(13-15(17)2)20(21)23-4;2-1-3/h6-9,12-13H,5,10-11H2,1-4H3;.
What are the key properties of carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate?
carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate has a molecular weight of 388.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate is sourced from PubChem (CID 123232367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).