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

C23H22FNO4 — CID 7632213

IUPAC4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO4/c1-28-22-12-18(14-25-13-16-2-7-19(8-3-16)23(26)27)6-11-21(22)29-15-17-4-9-20(24)10-5-17/h2-12,25H,13-15H2,1H3,(H,26,27)
InChIKeyDQCZGSNHRDHJRX-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.04
Rot. Bonds9

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

4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate (PubChem CID 7632213) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
PubChem CID7632213
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO4/c1-28-22-12-18(14-25-13-16-2-7-19(8-3-16)23(26)27)6-11-21(22)29-15-17-4-9-20(24)10-5-17/h2-12,25H,13-15H2,1H3,(H,26,27)
InChIKeyDQCZGSNHRDHJRX-UHFFFAOYSA-N
XLogP2.04
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
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N-[2-(4-fluorophenyl)ethyl]-3,4-dimethoxybenzamide
CID 2877899
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CID 934640
N-[(3,4-Dimethoxyphenyl)methyl][1,1'-biphenyl]-4-carboxamide
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CID 46947853

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate (CID 7632213) is 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate is COc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is DQCZGSNHRDHJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-28-22-12-18(14-25-13-16-2-7-19(8-3-16)23(26)27)6-11-21(22)29-15-17-4-9-20(24)10-5-17/h2-12,25H,13-15H2,1H3,(H,26,27).
What are the key properties of 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate?
4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 395.43 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 7632213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).