4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid

C28H30FNO4 — CID 126683806

IUPAC4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid
SMILESCOc1cc([C@@H](C)NC[C@H]2CC(c3ccc(C(=O)O)c(C)c3C)c3ccccc3O2)ccc1F
InChIInChI=1S/C28H30FNO4/c1-16-17(2)22(28(31)32)11-10-21(16)24-14-20(34-26-8-6-5-7-23(24)26)15-30-18(3)19-9-12-25(29)27(13-19)33-4/h5-13,18,20,24,30H,14-15H2,1-4H3,(H,31,32)/t18-,20-,24?/m1/s1
InChIKeyZUTAXPOBQKLFNV-YUBCUAJFSA-N
MW463.55 g/mol
LogP5.78
Rot. Bonds7

About 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid

4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid (PubChem CID 126683806) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid
PubChem CID126683806
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid
SMILESCOc1cc([C@@H](C)NC[C@H]2CC(c3ccc(C(=O)O)c(C)c3C)c3ccccc3O2)ccc1F
InChIInChI=1S/C28H30FNO4/c1-16-17(2)22(28(31)32)11-10-21(16)24-14-20(34-26-8-6-5-7-23(24)26)15-30-18(3)19-9-12-25(29)27(13-19)33-4/h5-13,18,20,24,30H,14-15H2,1-4H3,(H,31,32)/t18-,20-,24?/m1/s1
InChIKeyZUTAXPOBQKLFNV-YUBCUAJFSA-N
XLogP5.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid with MolForge

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Related Compounds

3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride
CID 71730085
5-[(2S,4S)-2-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
CID 138677398
4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683713
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid
CID 123585109
methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 161065879
5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
CID 73296010
2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
CID 126683698
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine
CID 123564347

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid?
The IUPAC name of 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid (CID 126683806) is 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid is COc1cc([C@@H](C)NC[C@H]2CC(c3ccc(C(=O)O)c(C)c3C)c3ccccc3O2)ccc1F.
What is the InChIKey of 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid?
The InChIKey is ZUTAXPOBQKLFNV-YUBCUAJFSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-16-17(2)22(28(31)32)11-10-21(16)24-14-20(34-26-8-6-5-7-23(24)26)15-30-18(3)19-9-12-25(29)27(13-19)33-4/h5-13,18,20,24,30H,14-15H2,1-4H3,(H,31,32)/t18-,20-,24?/m1/s1.
What are the key properties of 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid?
4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid has a molecular weight of 463.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 126683806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).