2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C30H28FNO3 — CID 126683852

IUPAC2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCc1cc([C@H]2C[C@@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc(C(=O)O)c1F
InChIInChI=1S/C30H28FNO3/c1-18-14-21(15-27(29(18)31)30(33)34)26-16-22(35-28-13-6-5-11-25(26)28)17-32-19(2)23-12-7-9-20-8-3-4-10-24(20)23/h3-15,19,22,26,32H,16-17H2,1-2H3,(H,33,34)/t19-,22+,26-/m1/s1
InChIKeyLXXBIEDSCHGNJD-BORKOYIJSA-N
MW469.56 g/mol
LogP6.62
Rot. Bonds6

About 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 126683852) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
PubChem CID126683852
Molecular FormulaC30H28FNO3
Molecular Weight469.56 g/mol
Exact Mass469.21
IUPAC Name2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCc1cc([C@H]2C[C@@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc(C(=O)O)c1F
InChIInChI=1S/C30H28FNO3/c1-18-14-21(15-27(29(18)31)30(33)34)26-16-22(35-28-13-6-5-11-25(26)28)17-32-19(2)23-12-7-9-20-8-3-4-10-24(20)23/h3-15,19,22,26,32H,16-17H2,1-2H3,(H,33,34)/t19-,22+,26-/m1/s1
InChIKeyLXXBIEDSCHGNJD-BORKOYIJSA-N
XLogP6.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683845
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 126683755
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
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
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
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 126683852) is 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is Cc1cc([C@H]2C[C@@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The InChIKey is LXXBIEDSCHGNJD-BORKOYIJSA-N. The full InChI is InChI=1S/C30H28FNO3/c1-18-14-21(15-27(29(18)31)30(33)34)26-16-22(35-28-13-6-5-11-25(26)28)17-32-19(2)23-12-7-9-20-8-3-4-10-24(20)23/h3-15,19,22,26,32H,16-17H2,1-2H3,(H,33,34)/t19-,22+,26-/m1/s1.
What are the key properties of 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 469.56 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 126683852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).