(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

C24H16Cl4FNO4 — CID 146565635

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1COC2)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H16Cl4FNO4/c25-16-2-1-3-17(26)22(16)23(31)30-20(24(32)33)6-11-4-5-13(15-10-34-9-14(11)15)21-18(27)7-12(29)8-19(21)28/h1-5,7-8,20H,6,9-10H2,(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyOYTPLKFWVRBHGY-FQEVSTJZSA-N
MW543.21 g/mol
LogP6.56
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (PubChem CID 146565635) has the molecular formula C24H16Cl4FNO4 and a molecular weight of 543.21 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
PubChem CID146565635
Molecular FormulaC24H16Cl4FNO4
Molecular Weight543.21 g/mol
Exact Mass540.98
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1COC2)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H16Cl4FNO4/c25-16-2-1-3-17(26)22(16)23(31)30-20(24(32)33)6-11-4-5-13(15-10-34-9-14(11)15)21-18(27)7-12(29)8-19(21)28/h1-5,7-8,20H,6,9-10H2,(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyOYTPLKFWVRBHGY-FQEVSTJZSA-N
XLogP6.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.21
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(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
methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 146614888
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584808
3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584760
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 158808324
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate
CID 159635407
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 146565366
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (CID 146565635) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1COC2)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The InChIKey is OYTPLKFWVRBHGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H16Cl4FNO4/c25-16-2-1-3-17(26)22(16)23(31)30-20(24(32)33)6-11-4-5-13(15-10-34-9-14(11)15)21-18(27)7-12(29)8-19(21)28/h1-5,7-8,20H,6,9-10H2,(H,30,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid has a molecular weight of 543.21 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 146565635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).