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

C31H30FNO3 — CID 71730996

IUPACmethyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1cc([C@H]2C[C@@H](CCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
InChIInChI=1S/C31H30FNO3/c1-20(24-12-7-9-21-8-3-4-10-25(21)24)33-17-16-23-19-27(26-11-5-6-13-30(26)36-23)22-14-15-29(32)28(18-22)31(34)35-2/h3-15,18,20,23,27,33H,16-17,19H2,1-2H3/t20-,23-,27-/m1/s1
InChIKeyAQVLLPSJBJTIBH-SZEHJLNQSA-N
MW483.58 g/mol
LogP6.79
Rot. Bonds7

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

methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 71730996) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID71730996
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Namemethyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1cc([C@H]2C[C@@H](CCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
InChIInChI=1S/C31H30FNO3/c1-20(24-12-7-9-21-8-3-4-10-25(21)24)33-17-16-23-19-27(26-11-5-6-13-30(26)36-23)22-14-15-29(32)28(18-22)31(34)35-2/h3-15,18,20,23,27,33H,16-17,19H2,1-2H3/t20-,23-,27-/m1/s1
InChIKeyAQVLLPSJBJTIBH-SZEHJLNQSA-N
XLogP6.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 147068439
methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161986
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
CID 71731896
methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 138714621
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
2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 71732023
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
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of 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) is methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1cc([C@H]2C[C@@H](CCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is AQVLLPSJBJTIBH-SZEHJLNQSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-20(24-12-7-9-21-8-3-4-10-25(21)24)33-17-16-23-19-27(26-11-5-6-13-30(26)36-23)22-14-15-29(32)28(18-22)31(34)35-2/h3-15,18,20,23,27,33H,16-17,19H2,1-2H3/t20-,23-,27-/m1/s1.
What are the key properties of methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 483.58 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 71730996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).