2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid

C18H18FNO5 — CID 167846317

IUPAC2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(NCc2ccc3c(c2F)OCCO3)C(=O)O)c1
InChIInChI=1S/C18H18FNO5/c1-23-13-4-2-3-11(9-13)16(18(21)22)20-10-12-5-6-14-17(15(12)19)25-8-7-24-14/h2-6,9,16,20H,7-8,10H2,1H3,(H,21,22)
InChIKeyYGBBBJOZBALIMY-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.52
Rot. Bonds6

About 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid

2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid (PubChem CID 167846317) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
PubChem CID167846317
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(NCc2ccc3c(c2F)OCCO3)C(=O)O)c1
InChIInChI=1S/C18H18FNO5/c1-23-13-4-2-3-11(9-13)16(18(21)22)20-10-12-5-6-14-17(15(12)19)25-8-7-24-14/h2-6,9,16,20H,7-8,10H2,1H3,(H,21,22)
InChIKeyYGBBBJOZBALIMY-UHFFFAOYSA-N
XLogP2.52
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid with MolForge

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Related Compounds

2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 54894700
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid
CID 166226917
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658
(1R)-N-[(2,3-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376568
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 84746345
methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
CID 124621483
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 166191531
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid?
The IUPAC name of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid (CID 167846317) is 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid is COc1cccc(C(NCc2ccc3c(c2F)OCCO3)C(=O)O)c1.
What is the InChIKey of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid?
The InChIKey is YGBBBJOZBALIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-23-13-4-2-3-11(9-13)16(18(21)22)20-10-12-5-6-14-17(15(12)19)25-8-7-24-14/h2-6,9,16,20H,7-8,10H2,1H3,(H,21,22).
What are the key properties of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid?
2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid has a molecular weight of 347.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid is sourced from PubChem (CID 167846317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).