tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate

C35H38FNO3 — CID 138715104

IUPACtert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
SMILESCc1cc(C2C[C@@H](CCN(C(=O)OC(C)(C)C)C(C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
InChIInChI=1S/C35H38FNO3/c1-23-21-26(17-18-32(23)36)31-22-27(39-33-16-9-8-14-30(31)33)19-20-37(34(38)40-35(3,4)5)24(2)28-15-10-12-25-11-6-7-13-29(25)28/h6-18,21,24,27,31H,19-20,22H2,1-5H3/t24?,27-,31?/m1/s1
InChIKeyCGDVFTYWSBDJAK-YDJNHXHJSA-N
MW539.69 g/mol
LogP8.96
Rot. Bonds6

About tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate

tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate (PubChem CID 138715104) has the molecular formula C35H38FNO3 and a molecular weight of 539.69 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
PubChem CID138715104
Molecular FormulaC35H38FNO3
Molecular Weight539.69 g/mol
Exact Mass539.28
IUPAC Nametert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
SMILESCc1cc(C2C[C@@H](CCN(C(=O)OC(C)(C)C)C(C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
InChIInChI=1S/C35H38FNO3/c1-23-21-26(17-18-32(23)36)31-22-27(39-33-16-9-8-14-30(31)33)19-20-37(34(38)40-35(3,4)5)24(2)28-15-10-12-25-11-6-7-13-29(25)28/h6-18,21,24,27,31H,19-20,22H2,1-5H3/t24?,27-,31?/m1/s1
InChIKeyCGDVFTYWSBDJAK-YDJNHXHJSA-N
XLogP8.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 138715068
tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 138714660
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-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 147068439
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-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 175810078
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
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
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate (CID 138715104) is tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate is Cc1cc(C2C[C@@H](CCN(C(=O)OC(C)(C)C)C(C)c3cccc4ccccc34)Oc3ccccc32)ccc1F.
What is the InChIKey of tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate?
The InChIKey is CGDVFTYWSBDJAK-YDJNHXHJSA-N. The full InChI is InChI=1S/C35H38FNO3/c1-23-21-26(17-18-32(23)36)31-22-27(39-33-16-9-8-14-30(31)33)19-20-37(34(38)40-35(3,4)5)24(2)28-15-10-12-25-11-6-7-13-29(25)28/h6-18,21,24,27,31H,19-20,22H2,1-5H3/t24?,27-,31?/m1/s1.
What are the key properties of tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate?
tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate has a molecular weight of 539.69 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate is sourced from PubChem (CID 138715104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).