6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid

C27H29NO5 — CID 121270379

IUPAC6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccc(-c2ccco2)cc1)N(C(=O)c1ccccc1OCCCCCC(=O)O)C1CC1
InChIInChI=1S/C27H29NO5/c29-26(30)10-2-1-5-17-33-25-8-4-3-7-23(25)27(31)28(22-15-16-22)19-20-11-13-21(14-12-20)24-9-6-18-32-24/h3-4,6-9,11-14,18,22H,1-2,5,10,15-17,19H2,(H,29,30)/i19D2
InChIKeyJTWIMYNRKYUEEM-FKUWIZNHSA-N
MW449.54 g/mol
LogP5.78
Rot. Bonds12

About 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid

6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid (PubChem CID 121270379) has the molecular formula C27H29NO5 and a molecular weight of 449.54 g/mol. Its IUPAC name is 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
PubChem CID121270379
Molecular FormulaC27H29NO5
Molecular Weight449.54 g/mol
Exact Mass449.22
IUPAC Name6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccc(-c2ccco2)cc1)N(C(=O)c1ccccc1OCCCCCC(=O)O)C1CC1
InChIInChI=1S/C27H29NO5/c29-26(30)10-2-1-5-17-33-25-8-4-3-7-23(25)27(31)28(22-15-16-22)19-20-11-13-21(14-12-20)24-9-6-18-32-24/h3-4,6-9,11-14,18,22H,1-2,5,10,15-17,19H2,(H,29,30)/i19D2
InChIKeyJTWIMYNRKYUEEM-FKUWIZNHSA-N
XLogP5.78
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270452
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
CID 121270245
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoate
CID 121270157
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 158462881
6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
CID 121270807
N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
CID 121270299

Frequently Asked Questions

What is the IUPAC name of 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid (CID 121270379) is 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccc(-c2ccco2)cc1)N(C(=O)c1ccccc1OCCCCCC(=O)O)C1CC1.
What is the InChIKey of 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid?
The InChIKey is JTWIMYNRKYUEEM-FKUWIZNHSA-N. The full InChI is InChI=1S/C27H29NO5/c29-26(30)10-2-1-5-17-33-25-8-4-3-7-23(25)27(31)28(22-15-16-22)19-20-11-13-21(14-12-20)24-9-6-18-32-24/h3-4,6-9,11-14,18,22H,1-2,5,10,15-17,19H2,(H,29,30)/i19D2.
What are the key properties of 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid?
6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid has a molecular weight of 449.54 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).