2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid

C32H39NO6 — CID 18625995

IUPAC2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3cccc(COCOCC)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H39NO6/c1-3-5-8-29(32(35)36)20-24-10-16-30(17-11-24)39-19-18-33-31(34)27-14-12-26(13-15-27)28-9-6-7-25(21-28)22-38-23-37-4-2/h6-7,9-17,21,29H,3-5,8,18-20,22-23H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyONRWYCPMWRYPAQ-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.11
Rot. Bonds17

About 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid

2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid (PubChem CID 18625995) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
PubChem CID18625995
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Name2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3cccc(COCOCC)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H39NO6/c1-3-5-8-29(32(35)36)20-24-10-16-30(17-11-24)39-19-18-33-31(34)27-14-12-26(13-15-27)28-9-6-7-25(21-28)22-38-23-37-4-2/h6-7,9-17,21,29H,3-5,8,18-20,22-23H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyONRWYCPMWRYPAQ-UHFFFAOYSA-N
XLogP6.11
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.11
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

2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625740
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
sodium;hydride;2-[[4-[2-(quinoline-3-carbonylamino)ethoxy]phenyl]methyl]hexanoic acid
CID 173223137
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate
CID 18625705
ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
CID 18626003
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
N'-[4-(2-ethoxyethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17112731
3-(4-butoxyphenyl)-N-[3-(diethylamino)propyl]benzamide
CID 73295422
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
CID 10347504
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
The IUPAC name of 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid (CID 18625995) is 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
The canonical SMILES for 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid is CCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3cccc(COCOCC)c3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
The InChIKey is ONRWYCPMWRYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-3-5-8-29(32(35)36)20-24-10-16-30(17-11-24)39-19-18-33-31(34)27-14-12-26(13-15-27)28-9-6-7-25(21-28)22-38-23-37-4-2/h6-7,9-17,21,29H,3-5,8,18-20,22-23H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid?
2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid has a molecular weight of 533.67 g/mol, XLogP of 6.11, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid is sourced from PubChem (CID 18625995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).