2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid

C19H15Br2N3O5 — CID 69318805

IUPAC2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
SMILESCC(=O)Nc1cc(C#N)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H15Br2N3O5/c1-10(25)24-14-3-11(7-22)2-12(4-14)9-29-18-15(20)5-13(6-16(18)21)19(28)23-8-17(26)27/h2-6H,8-9H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyYDTSPHKAARPUGS-UHFFFAOYSA-N
MW525.15 g/mol
LogP3.44
Rot. Bonds7

About 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid

2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid (PubChem CID 69318805) has the molecular formula C19H15Br2N3O5 and a molecular weight of 525.15 g/mol. Its IUPAC name is 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
PubChem CID69318805
Molecular FormulaC19H15Br2N3O5
Molecular Weight525.15 g/mol
Exact Mass522.94
IUPAC Name2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
SMILESCC(=O)Nc1cc(C#N)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H15Br2N3O5/c1-10(25)24-14-3-11(7-22)2-12(4-14)9-29-18-15(20)5-13(6-16(18)21)19(28)23-8-17(26)27/h2-6H,8-9H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyYDTSPHKAARPUGS-UHFFFAOYSA-N
XLogP3.44
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.15
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317855
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818
[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
CID 87883461
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846
2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69252955
2-[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetic acid;2-[[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 160735559
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid (CID 69318805) is 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid is CC(=O)Nc1cc(C#N)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
The InChIKey is YDTSPHKAARPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O5/c1-10(25)24-14-3-11(7-22)2-12(4-14)9-29-18-15(20)5-13(6-16(18)21)19(28)23-8-17(26)27/h2-6H,8-9H2,1H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid?
2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid has a molecular weight of 525.15 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid is sourced from PubChem (CID 69318805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).