6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid

C27H29NO6 — CID 145060902

IUPAC6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIInChI=1S/C27H29NO6/c29-25(30)10-2-1-5-17-34-24-8-4-3-7-22(24)27(32)28(21-15-16-21)26(31)20-13-11-19(12-14-20)23-9-6-18-33-23/h3-4,6-9,11-14,18,21,27,32H,1-2,5,10,15-17H2,(H,29,30)
InChIKeySNGKLLIGDFWOTR-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.27
Rot. Bonds12

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

6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid (PubChem CID 145060902) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
PubChem CID145060902
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIInChI=1S/C27H29NO6/c29-25(30)10-2-1-5-17-34-24-8-4-3-7-22(24)27(32)28(21-15-16-21)26(31)20-13-11-19(12-14-20)23-9-6-18-33-23/h3-4,6-9,11-14,18,21,27,32H,1-2,5,10,15-17H2,(H,29,30)
InChIKeySNGKLLIGDFWOTR-UHFFFAOYSA-N
XLogP5.27
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
CID 145060846
6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145061088
6-[2-[[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060725
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[cyclopropyl-[dideuterio-[4-(furan-2-yl)phenyl]methyl]carbamoyl]phenoxy]hexanoic acid
CID 121270379
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
CID 130304044
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
CID 121270245
4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid
CID 145060661
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoate
CID 121270157

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid (CID 145060902) is 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
The InChIKey is SNGKLLIGDFWOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c29-25(30)10-2-1-5-17-34-24-8-4-3-7-22(24)27(32)28(21-15-16-21)26(31)20-13-11-19(12-14-20)23-9-6-18-33-23/h3-4,6-9,11-14,18,21,27,32H,1-2,5,10,15-17H2,(H,29,30).
What are the key properties of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145060902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).