4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate

C18H21NO4 — CID 7311658

IUPAC4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
SMILESCCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OC
InChIInChI=1S/C18H21NO4/c1-3-23-17-10-14(6-9-16(17)22-2)12-19-11-13-4-7-15(8-5-13)18(20)21/h4-10,19H,3,11-12H2,1-2H3,(H,20,21)
InChIKeyOCWDTDRIZAGXMA-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.72
Rot. Bonds8

About 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate

4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate (PubChem CID 7311658) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
PubChem CID7311658
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
SMILESCCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OC
InChIInChI=1S/C18H21NO4/c1-3-23-17-10-14(6-9-16(17)22-2)12-19-11-13-4-7-15(8-5-13)18(20)21/h4-10,19H,3,11-12H2,1-2H3,(H,20,21)
InChIKeyOCWDTDRIZAGXMA-UHFFFAOYSA-N
XLogP0.72
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-methoxybenzoate
CID 7020473
(3-ethoxy-4-methoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8636164
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
CID 40725772
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
(3-ethoxy-4-phenylmethoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8635968
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27004382
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 7380519
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
3-(3-ethoxy-4-methoxyphenyl)-N-ethylpropanamide
CID 58655197

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate (CID 7311658) is 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate is CCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OC.
What is the InChIKey of 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate?
The InChIKey is OCWDTDRIZAGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-23-17-10-14(6-9-16(17)22-2)12-19-11-13-4-7-15(8-5-13)18(20)21/h4-10,19H,3,11-12H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate?
4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate has a molecular weight of 315.37 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 7311658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).