2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid

C31H37NO6 — CID 18625740

IUPAC2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(C(OC)OC)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H37NO6/c1-4-5-6-27(30(34)35)21-22-7-17-28(18-8-22)38-20-19-32-29(33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)31(36-2)37-3/h7-18,27,31H,4-6,19-21H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBQFDSQGAWYSYOD-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.89
Rot. Bonds15

About 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid

2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid (PubChem CID 18625740) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
PubChem CID18625740
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Name2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(C(OC)OC)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H37NO6/c1-4-5-6-27(30(34)35)21-22-7-17-28(18-8-22)38-20-19-32-29(33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)31(36-2)37-3/h7-18,27,31H,4-6,19-21H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBQFDSQGAWYSYOD-UHFFFAOYSA-N
XLogP5.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
CID 18625857
sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
CID 70024962
2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625995
sodium;hydride;2-[[4-[2-(quinoline-3-carbonylamino)ethoxy]phenyl]methyl]hexanoic acid
CID 173223137
2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid
CID 142194180
ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate
CID 18625705
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
CID 18626003
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
The IUPAC name of 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid (CID 18625740) is 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
The canonical SMILES for 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid is CCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(C(OC)OC)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
The InChIKey is BQFDSQGAWYSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6/c1-4-5-6-27(30(34)35)21-22-7-17-28(18-8-22)38-20-19-32-29(33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)31(36-2)37-3/h7-18,27,31H,4-6,19-21H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid has a molecular weight of 519.64 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid is sourced from PubChem (CID 18625740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).