6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C24H31NO5 — CID 86282642

IUPAC6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCOc1ccc(C(=O)N(Cc2ccccc2OCCCCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C24H31NO5/c1-18(2)25(24(28)19-12-14-21(29-3)15-13-19)17-20-9-6-7-10-22(20)30-16-8-4-5-11-23(26)27/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3,(H,26,27)
InChIKeyIDFSBISIWACBMW-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.77
Rot. Bonds12

About 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 86282642) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID86282642
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCOc1ccc(C(=O)N(Cc2ccccc2OCCCCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C24H31NO5/c1-18(2)25(24(28)19-12-14-21(29-3)15-13-19)17-20-9-6-7-10-22(20)30-16-8-4-5-11-23(26)27/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3,(H,26,27)
InChIKeyIDFSBISIWACBMW-UHFFFAOYSA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.77
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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Related Compounds

6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 121270426
5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid
CID 121277073
6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide
CID 145060834
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270670
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 86282642) is 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is COc1ccc(C(=O)N(Cc2ccccc2OCCCCCC(=O)O)C(C)C)cc1.
What is the InChIKey of 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is IDFSBISIWACBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-18(2)25(24(28)19-12-14-21(29-3)15-13-19)17-20-9-6-7-10-22(20)30-16-8-4-5-11-23(26)27/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3,(H,26,27).
What are the key properties of 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 413.51 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 86282642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).