6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C27H30BrNO5 — CID 121270399

IUPAC6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1cc(Br)ccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C27H30BrNO5/c1-19(2)29(27(32)21-11-9-20(10-12-21)24-7-6-16-34-24)18-22-17-23(28)13-14-25(22)33-15-5-3-4-8-26(30)31/h6-7,9-14,16-17,19H,3-5,8,15,18H2,1-2H3,(H,30,31)/i18D2
InChIKeyYETILWMDCDNPDB-CPLZMPMBSA-N
MW530.46 g/mol
LogP6.78
Rot. Bonds12

About 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 121270399) has the molecular formula C27H30BrNO5 and a molecular weight of 530.46 g/mol. Its IUPAC name is 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID121270399
Molecular FormulaC27H30BrNO5
Molecular Weight530.46 g/mol
Exact Mass529.14
IUPAC Name6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1cc(Br)ccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C27H30BrNO5/c1-19(2)29(27(32)21-11-9-20(10-12-21)24-7-6-16-34-24)18-22-17-23(28)13-14-25(22)33-15-5-3-4-8-26(30)31/h6-7,9-14,16-17,19H,3-5,8,15,18H2,1-2H3,(H,30,31)/i18D2
InChIKeyYETILWMDCDNPDB-CPLZMPMBSA-N
XLogP6.78
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid
CID 121270291
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]benzamide;7-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]heptanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-[dideuterio-[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide
CID 159226681
5-[2-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]ethyl]-1,2-oxazole-3-carboxylic acid;7-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]heptanoic acid;2-[3-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]propoxy]acetic acid;5-[2-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]-1,2-oxazole-3-carboxylic acid;2-[3-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]propoxy]acetic acid
CID 159930919
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270670
6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
CID 123514212

Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 121270399) is 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1cc(Br)ccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.
What is the InChIKey of 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is YETILWMDCDNPDB-CPLZMPMBSA-N. The full InChI is InChI=1S/C27H30BrNO5/c1-19(2)29(27(32)21-11-9-20(10-12-21)24-7-6-16-34-24)18-22-17-23(28)13-14-25(22)33-15-5-3-4-8-26(30)31/h6-7,9-14,16-17,19H,3-5,8,15,18H2,1-2H3,(H,30,31)/i18D2.
What are the key properties of 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 530.46 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).