6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid

C28H31NO5 — CID 121270679

IUPAC6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CC1CC1)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H31NO5/c30-27(31)10-2-1-5-17-33-26-8-4-3-7-24(26)20-29(19-21-11-12-21)28(32)23-15-13-22(14-16-23)25-9-6-18-34-25/h3-4,6-9,13-16,18,21H,1-2,5,10-12,17,19-20H2,(H,30,31)/i20D
InChIKeyDEYHYFOAWQOTFV-YVHRXSIGSA-N
MW462.56 g/mol
LogP6.02
Rot. Bonds13

About 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270679) has the molecular formula C28H31NO5 and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270679
Molecular FormulaC28H31NO5
Molecular Weight462.56 g/mol
Exact Mass462.23
IUPAC Name6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CC1CC1)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H31NO5/c30-27(31)10-2-1-5-17-33-26-8-4-3-7-24(26)20-29(19-21-11-12-21)28(32)23-15-13-22(14-16-23)25-9-6-18-34-25/h3-4,6-9,13-16,18,21H,1-2,5,10-12,17,19-20H2,(H,30,31)/i20D
InChIKeyDEYHYFOAWQOTFV-YVHRXSIGSA-N
XLogP6.02
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.02
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-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoate
CID 121270157
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270452
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
CID 121270245
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270555
6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
CID 121270379
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-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 121270679) is 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CC1CC1)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is DEYHYFOAWQOTFV-YVHRXSIGSA-N. The full InChI is InChI=1S/C28H31NO5/c30-27(31)10-2-1-5-17-33-26-8-4-3-7-24(26)20-29(19-21-11-12-21)28(32)23-15-13-22(14-16-23)25-9-6-18-34-25/h3-4,6-9,13-16,18,21H,1-2,5,10-12,17,19-20H2,(H,30,31)/i20D.
What are the key properties of 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 462.56 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).