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

C27H29NO5 — CID 86281822

IUPAC6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIInChI=1S/C27H29NO5/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)
InChIKeyCQKNIDGIDMCYLZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.78
Rot. Bonds12

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

6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 86281822) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID86281822
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIInChI=1S/C27H29NO5/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)
InChIKeyCQKNIDGIDMCYLZ-UHFFFAOYSA-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 ≤ 500447.53
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 86281822) is 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is CQKNIDGIDMCYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/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).
What are the key properties of 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 447.53 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-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 86281822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).