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

C29H30FNO5 — CID 145061088

IUPAC6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccccc2F)cc1)C1CC1
InChIInChI=1S/C29H30FNO5/c30-25-10-5-3-8-23(25)20-13-15-21(16-14-20)28(34)31(22-17-18-22)29(35)24-9-4-6-11-26(24)36-19-7-1-2-12-27(32)33/h3-6,8-11,13-16,22,29,35H,1-2,7,12,17-19H2,(H,32,33)
InChIKeyHGMVZMCGQVVJBF-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.81
Rot. Bonds12

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

6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid (PubChem CID 145061088) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
PubChem CID145061088
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccccc2F)cc1)C1CC1
InChIInChI=1S/C29H30FNO5/c30-25-10-5-3-8-23(25)20-13-15-21(16-14-20)28(34)31(22-17-18-22)29(35)24-9-4-6-11-26(24)36-19-7-1-2-12-27(32)33/h3-6,8-11,13-16,22,29,35H,1-2,7,12,17-19H2,(H,32,33)
InChIKeyHGMVZMCGQVVJBF-UHFFFAOYSA-N
XLogP5.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
CID 145060536
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
CID 130304044
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
CID 145060846
6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270749
6-[2-[[cyclopropyl-[4-(2,3-dimethylphenyl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270868
6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 130304125
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281167
6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid
CID 145060815

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid (CID 145061088) is 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccccc2F)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
The InChIKey is HGMVZMCGQVVJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5/c30-25-10-5-3-8-23(25)20-13-15-21(16-14-20)28(34)31(22-17-18-22)29(35)24-9-4-6-11-26(24)36-19-7-1-2-12-27(32)33/h3-6,8-11,13-16,22,29,35H,1-2,7,12,17-19H2,(H,32,33).
What are the key properties of 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid has a molecular weight of 491.56 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145061088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).