4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C42H50F2N2O6 — CID 18914233

IUPAC4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(CCO)CC2)ccc1OCc1ccc(F)cc1.CC(C)Cc1cc(C(=O)O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H31FN2O3.C18H19FO3/c1-18(2)15-21-16-20(24(29)27-11-9-26(10-12-27)13-14-28)5-8-23(21)30-17-19-3-6-22(25)7-4-19;1-12(2)9-15-10-14(18(20)21)5-8-17(15)22-11-13-3-6-16(19)7-4-13/h3-8,16,18,28H,9-15,17H2,1-2H3;3-8,10,12H,9,11H2,1-2H3,(H,20,21)
InChIKeyHHPHABDDPATIRV-UHFFFAOYSA-N
MW716.87 g/mol
LogP7.65
Rot. Bonds14

About 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 18914233) has the molecular formula C42H50F2N2O6 and a molecular weight of 716.87 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID18914233
Molecular FormulaC42H50F2N2O6
Molecular Weight716.87 g/mol
Exact Mass716.36
IUPAC Name4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(CCO)CC2)ccc1OCc1ccc(F)cc1.CC(C)Cc1cc(C(=O)O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H31FN2O3.C18H19FO3/c1-18(2)15-21-16-20(24(29)27-11-9-26(10-12-27)13-14-28)5-8-23(21)30-17-19-3-6-22(25)7-4-19;1-12(2)9-15-10-14(18(20)21)5-8-17(15)22-11-13-3-6-16(19)7-4-13/h3-8,16,18,28H,9-15,17H2,1-2H3;3-8,10,12H,9,11H2,1-2H3,(H,20,21)
InChIKeyHHPHABDDPATIRV-UHFFFAOYSA-N
XLogP7.65
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 18914203
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 154920973
3-amino-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 43379780
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
[3-[(4-fluorophenyl)methoxy]phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572417
[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323473
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone chloride
CID 53312695
[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 86846924
2-[4-[3-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585853

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 18914233) is 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CCN(CCO)CC2)ccc1OCc1ccc(F)cc1.CC(C)Cc1cc(C(=O)O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is HHPHABDDPATIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3.C18H19FO3/c1-18(2)15-21-16-20(24(29)27-11-9-26(10-12-27)13-14-28)5-8-23(21)30-17-19-3-6-22(25)7-4-19;1-12(2)9-15-10-14(18(20)21)5-8-17(15)22-11-13-3-6-16(19)7-4-13/h3-8,16,18,28H,9-15,17H2,1-2H3;3-8,10,12H,9,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 716.87 g/mol, XLogP of 7.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18914233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).