2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate

C20H22O5 — CID 50742455

IUPAC2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
SMILESCOc1ccc(C=O)cc1COc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C20H22O5/c1-14(2)12-25-20(22)16-5-7-18(8-6-16)24-13-17-10-15(11-21)4-9-19(17)23-3/h4-11,14H,12-13H2,1-3H3
InChIKeyRMQHGNAVKZXJQW-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.90
Rot. Bonds8

About 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate

2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate (PubChem CID 50742455) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
PubChem CID50742455
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
SMILESCOc1ccc(C=O)cc1COc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C20H22O5/c1-14(2)12-25-20(22)16-5-7-18(8-6-16)24-13-17-10-15(11-21)4-9-19(17)23-3/h4-11,14H,12-13H2,1-3H3
InChIKeyRMQHGNAVKZXJQW-UHFFFAOYSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.90
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

(5-formyl-2-methoxyphenyl)methyl benzoate
CID 11558087
2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate
CID 92906179
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 4195976
4-methoxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzaldehyde
CID 106448329
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate?
The IUPAC name of 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate (CID 50742455) is 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate is COc1ccc(C=O)cc1COc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate?
The InChIKey is RMQHGNAVKZXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-14(2)12-25-20(22)16-5-7-18(8-6-16)24-13-17-10-15(11-21)4-9-19(17)23-3/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate?
2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate has a molecular weight of 342.39 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 50742455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).