3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid

C38H36Br4ClFN2O8 — CID 87884384

IUPAC3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid
SMILESCC(=O)Nc1cc(C)cc(COc2c(Br)cc(C(C)CC(=O)O)cc2Br)c1.CC(=O)Nc1cccc(COc2c(Br)cc(CC(F)C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C20H21Br2NO4.C18H15Br2ClFNO4/c1-11-4-14(7-16(5-11)23-13(3)24)10-27-20-17(21)8-15(9-18(20)22)12(2)6-19(25)26;1-9(24)23-15-4-2-3-11(16(15)21)8-27-17-12(19)5-10(6-13(17)20)7-14(22)18(25)26/h4-5,7-9,12H,6,10H2,1-3H3,(H,23,24)(H,25,26);2-6,14H,7-8H2,1H3,(H,23,24)(H,25,26)
InChIKeyWKUMROPLKSWMIT-UHFFFAOYSA-N
MW1022.78 g/mol
LogP11.00
Rot. Bonds14

About 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid

3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid (PubChem CID 87884384) has the molecular formula C38H36Br4ClFN2O8 and a molecular weight of 1022.78 g/mol. Its IUPAC name is 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid
PubChem CID87884384
Molecular FormulaC38H36Br4ClFN2O8
Molecular Weight1022.78 g/mol
Exact Mass1017.89
IUPAC Name3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid
SMILESCC(=O)Nc1cc(C)cc(COc2c(Br)cc(C(C)CC(=O)O)cc2Br)c1.CC(=O)Nc1cccc(COc2c(Br)cc(CC(F)C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C20H21Br2NO4.C18H15Br2ClFNO4/c1-11-4-14(7-16(5-11)23-13(3)24)10-27-20-17(21)8-15(9-18(20)22)12(2)6-19(25)26;1-9(24)23-15-4-2-3-11(16(15)21)8-27-17-12(19)5-10(6-13(17)20)7-14(22)18(25)26/h4-5,7-9,12H,6,10H2,1-3H3,(H,23,24)(H,25,26);2-6,14H,7-8H2,1H3,(H,23,24)(H,25,26)
InChIKeyWKUMROPLKSWMIT-UHFFFAOYSA-N
XLogP11.00
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.78
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid?
The IUPAC name of 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid (CID 87884384) is 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid?
The canonical SMILES for 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid is CC(=O)Nc1cc(C)cc(COc2c(Br)cc(C(C)CC(=O)O)cc2Br)c1.CC(=O)Nc1cccc(COc2c(Br)cc(CC(F)C(=O)O)cc2Br)c1Cl.
What is the InChIKey of 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid?
The InChIKey is WKUMROPLKSWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2NO4.C18H15Br2ClFNO4/c1-11-4-14(7-16(5-11)23-13(3)24)10-27-20-17(21)8-15(9-18(20)22)12(2)6-19(25)26;1-9(24)23-15-4-2-3-11(16(15)21)8-27-17-12(19)5-10(6-13(17)20)7-14(22)18(25)26/h4-5,7-9,12H,6,10H2,1-3H3,(H,23,24)(H,25,26);2-6,14H,7-8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid?
3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid has a molecular weight of 1022.78 g/mol, XLogP of 11.00, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid is sourced from PubChem (CID 87884384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).