2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid

C25H26FNO4 — CID 142696090

IUPAC2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
SMILESCOc1cc(CCN(CC(=O)O)Cc2ccccc2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C25H26FNO4/c1-30-24-15-19(10-11-23(24)31-18-21-8-5-9-22(26)14-21)12-13-27(17-25(28)29)16-20-6-3-2-4-7-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,28,29)
InChIKeyLNKHULYGNAZYJE-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.54
Rot. Bonds11

About 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid

2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid (PubChem CID 142696090) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
PubChem CID142696090
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
SMILESCOc1cc(CCN(CC(=O)O)Cc2ccccc2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C25H26FNO4/c1-30-24-15-19(10-11-23(24)31-18-21-8-5-9-22(26)14-21)12-13-27(17-25(28)29)16-20-6-3-2-4-7-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,28,29)
InChIKeyLNKHULYGNAZYJE-UHFFFAOYSA-N
XLogP4.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetamide;hydrochloride
CID 66591267
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl-(furan-3-ylmethyl)amino]-N-methylacetamide;hydrochloride
CID 66591709
CID 161071663
CID 161071663
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 66591165
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
methyl 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]propanoate
CID 59596823
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl-(oxolan-3-ylmethyl)amino]-N-methylacetamide
CID 25017722
4-[cyclopropylmethyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylbutanamide;hydrochloride
CID 142758285
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593
3-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866274
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-N-methylacetamide
CID 59596835

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid (CID 142696090) is 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid is COc1cc(CCN(CC(=O)O)Cc2ccccc2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid?
The InChIKey is LNKHULYGNAZYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-30-24-15-19(10-11-23(24)31-18-21-8-5-9-22(26)14-21)12-13-27(17-25(28)29)16-20-6-3-2-4-7-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,28,29).
What are the key properties of 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid?
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid has a molecular weight of 423.48 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid is sourced from PubChem (CID 142696090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).