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

C32H31FO3 — CID 147068439

IUPACmethyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1cc([C@@H]2C[C@H](CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
InChIInChI=1S/C32H31FO3/c1-21(25-15-8-11-22-10-3-4-13-26(22)25)9-7-12-24-20-28(27-14-5-6-16-31(27)36-24)23-17-18-30(33)29(19-23)32(34)35-2/h3-6,8,10-11,13-19,21,24,28H,7,9,12,20H2,1-2H3/t21-,24-,28-/m0/s1
InChIKeyBEOLLVCISHQPGE-VSPOGIRPSA-N
MW482.60 g/mol
LogP8.02
Rot. Bonds7

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

methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (PubChem CID 147068439) has the molecular formula C32H31FO3 and a molecular weight of 482.60 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
PubChem CID147068439
Molecular FormulaC32H31FO3
Molecular Weight482.60 g/mol
Exact Mass482.23
IUPAC Namemethyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
SMILESCOC(=O)c1cc([C@@H]2C[C@H](CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
InChIInChI=1S/C32H31FO3/c1-21(25-15-8-11-22-10-3-4-13-26(22)25)9-7-12-24-20-28(27-14-5-6-16-31(27)36-24)23-17-18-30(33)29(19-23)32(34)35-2/h3-6,8,10-11,13-19,21,24,28H,7,9,12,20H2,1-2H3/t21-,24-,28-/m0/s1
InChIKeyBEOLLVCISHQPGE-VSPOGIRPSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
methyl 2-fluoro-5-[2-[3-(naphthalen-1-ylmethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 138714621
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-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 161368523
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-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
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 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161986
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate (CID 147068439) is methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is COC(=O)c1cc([C@@H]2C[C@H](CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
The InChIKey is BEOLLVCISHQPGE-VSPOGIRPSA-N. The full InChI is InChI=1S/C32H31FO3/c1-21(25-15-8-11-22-10-3-4-13-26(22)25)9-7-12-24-20-28(27-14-5-6-16-31(27)36-24)23-17-18-30(33)29(19-23)32(34)35-2/h3-6,8,10-11,13-19,21,24,28H,7,9,12,20H2,1-2H3/t21-,24-,28-/m0/s1.
What are the key properties of methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate?
methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate has a molecular weight of 482.60 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate is sourced from PubChem (CID 147068439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).