methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate

C26H20Cl2F3NO4 — CID 146614888

IUPACmethyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1OCCC2)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C26H20Cl2F3NO4/c1-35-26(34)21(32-25(33)23-19(30)5-2-6-20(23)31)10-13-7-8-15(16-4-3-9-36-24(13)16)22-17(27)11-14(29)12-18(22)28/h2,5-8,11-12,21H,3-4,9-10H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyHMKCACCHQWQZSJ-NRFANRHFSA-N
MW538.35 g/mol
LogP5.92
Rot. Bonds6

About methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate

methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate (PubChem CID 146614888) has the molecular formula C26H20Cl2F3NO4 and a molecular weight of 538.35 g/mol. Its IUPAC name is methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
PubChem CID146614888
Molecular FormulaC26H20Cl2F3NO4
Molecular Weight538.35 g/mol
Exact Mass537.07
IUPAC Namemethyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1OCCC2)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C26H20Cl2F3NO4/c1-35-26(34)21(32-25(33)23-19(30)5-2-6-20(23)31)10-13-7-8-15(16-4-3-9-36-24(13)16)22-17(27)11-14(29)12-18(22)28/h2,5-8,11-12,21H,3-4,9-10H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyHMKCACCHQWQZSJ-NRFANRHFSA-N
XLogP5.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
CID 146615168
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
CID 162226665
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146565586
3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146565698
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615703
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 163462406
methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
CID 158333640
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 146565635
(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 159264927
methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate
CID 151495637
methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 162031645
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146961089

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate (CID 146614888) is methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1OCCC2)NC(=O)c1c(F)cccc1F.
What is the InChIKey of methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?
The InChIKey is HMKCACCHQWQZSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H20Cl2F3NO4/c1-35-26(34)21(32-25(33)23-19(30)5-2-6-20(23)31)10-13-7-8-15(16-4-3-9-36-24(13)16)22-17(27)11-14(29)12-18(22)28/h2,5-8,11-12,21H,3-4,9-10H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate?
methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate has a molecular weight of 538.35 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 146614888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).