sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate

C27H28NNaO5 — CID 121270245

IUPACsodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)[O-])N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.[Na+]
InChIInChI=1S/C27H29NO5.Na/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24;/h3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30);/q;+1/p-1/i19D2;
InChIKeyCEVYGFHGCPGYQL-WTPXYHQESA-M
MW471.53 g/mol
LogP1.44
Rot. Bonds12

About sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate

sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate (PubChem CID 121270245) has the molecular formula C27H28NNaO5 and a molecular weight of 471.53 g/mol. Its IUPAC name is sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate.

Molecular Properties

Compound Namesodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
PubChem CID121270245
Molecular FormulaC27H28NNaO5
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Namesodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)[O-])N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.[Na+]
InChIInChI=1S/C27H29NO5.Na/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24;/h3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30);/q;+1/p-1/i19D2;
InChIKeyCEVYGFHGCPGYQL-WTPXYHQESA-M
XLogP1.44
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoate
CID 121270157
N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
CID 121270299
N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
CID 121270807
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
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-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
CID 121270379
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 130304125
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270749
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate?
The IUPAC name of sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate (CID 121270245) is sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate.
What is the SMILES notation for sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate?
The canonical SMILES for sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate is [2H]C([2H])(c1ccccc1OCCCCCC(=O)[O-])N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.[Na+].
What is the InChIKey of sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate?
The InChIKey is CEVYGFHGCPGYQL-WTPXYHQESA-M. The full InChI is InChI=1S/C27H29NO5.Na/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24;/h3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30);/q;+1/p-1/i19D2;.
What are the key properties of sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate?
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate has a molecular weight of 471.53 g/mol, XLogP of 1.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate is sourced from PubChem (CID 121270245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).