(4-formyl-2-methoxyphenyl) 2-propoxybenzoate

C18H18O5 — CID 23013443

IUPAC(4-formyl-2-methoxyphenyl) 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)Oc1ccc(C=O)cc1OC
InChIInChI=1S/C18H18O5/c1-3-10-22-15-7-5-4-6-14(15)18(20)23-16-9-8-13(12-19)11-17(16)21-2/h4-9,11-12H,3,10H2,1-2H3
InChIKeyZVNUGACWBWOGDJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.52
Rot. Bonds7

About (4-formyl-2-methoxyphenyl) 2-propoxybenzoate

(4-formyl-2-methoxyphenyl) 2-propoxybenzoate (PubChem CID 23013443) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 2-propoxybenzoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 2-propoxybenzoate
PubChem CID23013443
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(4-formyl-2-methoxyphenyl) 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)Oc1ccc(C=O)cc1OC
InChIInChI=1S/C18H18O5/c1-3-10-22-15-7-5-4-6-14(15)18(20)23-16-9-8-13(12-19)11-17(16)21-2/h4-9,11-12H,3,10H2,1-2H3
InChIKeyZVNUGACWBWOGDJ-UHFFFAOYSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
(2-formylphenyl) 2-propoxybenzoate
CID 23011742
2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate
CID 2292072
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
(2-methoxy-4-prop-2-enylphenyl) 2-ethoxybenzoate
CID 54364867
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 2-propoxybenzoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 2-propoxybenzoate (CID 23013443) is (4-formyl-2-methoxyphenyl) 2-propoxybenzoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 2-propoxybenzoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 2-propoxybenzoate is CCCOc1ccccc1C(=O)Oc1ccc(C=O)cc1OC.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 2-propoxybenzoate?
The InChIKey is ZVNUGACWBWOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-10-22-15-7-5-4-6-14(15)18(20)23-16-9-8-13(12-19)11-17(16)21-2/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 2-propoxybenzoate?
(4-formyl-2-methoxyphenyl) 2-propoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 2-propoxybenzoate is sourced from PubChem (CID 23013443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).