2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid

C33H37FN2O7 — CID 71547630

IUPAC2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(C(=O)Oc3ccc(C(C)(C)C(=O)O)cc3)c2)CC1
InChIInChI=1S/C33H37FN2O7/c1-21(2)20-33(41)13-15-36(16-14-33)31(40)35-25-17-22(18-28(19-25)42-26-11-7-24(34)8-12-26)29(37)43-27-9-5-23(6-10-27)32(3,4)30(38)39/h5-12,17-19,21,41H,13-16,20H2,1-4H3,(H,35,40)(H,38,39)
InChIKeyHCNPUNDFLQNIOB-UHFFFAOYSA-N
MW592.66 g/mol
LogP6.60
Rot. Bonds9

About 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid

2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 71547630) has the molecular formula C33H37FN2O7 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid
PubChem CID71547630
Molecular FormulaC33H37FN2O7
Molecular Weight592.66 g/mol
Exact Mass592.26
IUPAC Name2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(C(=O)Oc3ccc(C(C)(C)C(=O)O)cc3)c2)CC1
InChIInChI=1S/C33H37FN2O7/c1-21(2)20-33(41)13-15-36(16-14-33)31(40)35-25-17-22(18-28(19-25)42-26-11-7-24(34)8-12-26)29(37)43-27-9-5-23(6-10-27)32(3,4)30(38)39/h5-12,17-19,21,41H,13-16,20H2,1-4H3,(H,35,40)(H,38,39)
InChIKeyHCNPUNDFLQNIOB-UHFFFAOYSA-N
XLogP6.60
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[[4-(2-Ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 166519354
US8975409, Example 13
CID 89484778
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983981
4-(4-Benzyl-piperidin-1-ylmethyl)-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 11005432
2-{4-[3-(4-Fluorophenoxy)-5-{[(4-hydroxy-4-isobutyl-1-piperidinyl)carbonyl]amino}phenoxy]phenyl}-2-methylpropanoic acid
CID 71547556
4-[3-({[4-(2-Ethylbutyl)-4-hydroxy-1-piperidinyl]carbonyl}amino)-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 71547628
4-[3-(2,4-Difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 90309065
2-[4-[3-(4-Fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid
CID 90309098
2-[3-[3-(4-Fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid
CID 90309141
3-Fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 90309191
2-[4-[3-(4-Fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
CID 90309243
4-[3-(4-Fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 90309325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid (CID 71547630) is 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(C(=O)Oc3ccc(C(C)(C)C(=O)O)cc3)c2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The InChIKey is HCNPUNDFLQNIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O7/c1-21(2)20-33(41)13-15-36(16-14-33)31(40)35-25-17-22(18-28(19-25)42-26-11-7-24(34)8-12-26)29(37)43-27-9-5-23(6-10-27)32(3,4)30(38)39/h5-12,17-19,21,41H,13-16,20H2,1-4H3,(H,35,40)(H,38,39).
What are the key properties of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid?
2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 592.66 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 71547630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).