4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate

C23H21ClFNO4 — CID 27013344

IUPAC4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFNO4/c1-29-22-10-16(13-26-12-15-2-5-17(6-3-15)23(27)28)4-9-21(22)30-14-18-7-8-19(25)11-20(18)24/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyODWYTGSOXZSCRH-UHFFFAOYSA-N
MW429.88 g/mol
LogP2.69
Rot. Bonds9

About 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate

4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27013344) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
PubChem CID27013344
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Name4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H21ClFNO4/c1-29-22-10-16(13-26-12-15-2-5-17(6-3-15)23(27)28)4-9-21(22)30-14-18-7-8-19(25)11-20(18)24/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyODWYTGSOXZSCRH-UHFFFAOYSA-N
XLogP2.69
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate with MolForge

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Related Compounds

3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium
CID 2227355
3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride
CID 44666640
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzohydrazide
CID 91681857
4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110011
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27004382
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
CID 7311658
4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27108948
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
2-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 62621300
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685230

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate (CID 27013344) is 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate is COc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is ODWYTGSOXZSCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c1-29-22-10-16(13-26-12-15-2-5-17(6-3-15)23(27)28)4-9-21(22)30-14-18-7-8-19(25)11-20(18)24/h2-11,26H,12-14H2,1H3,(H,27,28).
What are the key properties of 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 429.88 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27013344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).