4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid

C35H39NO5 — CID 144830053

IUPAC4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCCCCO)CC(OCc2ccc(OCc3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C35H39NO5/c37-23-9-3-8-22-36(24-28-14-18-32(19-15-28)35(38)39)25-34(31-12-6-2-7-13-31)41-27-30-16-20-33(21-17-30)40-26-29-10-4-1-5-11-29/h1-2,4-7,10-21,34,37H,3,8-9,22-27H2,(H,38,39)
InChIKeyINIIUTMDXXMRFH-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.89
Rot. Bonds17

About 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid

4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid (PubChem CID 144830053) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
PubChem CID144830053
Molecular FormulaC35H39NO5
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Name4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCCCCO)CC(OCc2ccc(OCc3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C35H39NO5/c37-23-9-3-8-22-36(24-28-14-18-32(19-15-28)35(38)39)25-34(31-12-6-2-7-13-31)41-27-30-16-20-33(21-17-30)40-26-29-10-4-1-5-11-29/h1-2,4-7,10-21,34,37H,3,8-9,22-27H2,(H,38,39)
InChIKeyINIIUTMDXXMRFH-UHFFFAOYSA-N
XLogP6.89
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
CID 144830150
4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 122533513
4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
4-phenylmethoxybenzoic acid
CID 68896574
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 122500995
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
N-benzhydryl-4-ethyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 42710801
methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 122535095
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
CID 140738394

Frequently Asked Questions

What is the IUPAC name of 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid (CID 144830053) is 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCCCCO)CC(OCc2ccc(OCc3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid?
The InChIKey is INIIUTMDXXMRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO5/c37-23-9-3-8-22-36(24-28-14-18-32(19-15-28)35(38)39)25-34(31-12-6-2-7-13-31)41-27-30-16-20-33(21-17-30)40-26-29-10-4-1-5-11-29/h1-2,4-7,10-21,34,37H,3,8-9,22-27H2,(H,38,39).
What are the key properties of 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid?
4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid has a molecular weight of 553.70 g/mol, XLogP of 6.89, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 144830053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).