[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone

C68H68N2O13 — CID 88591534

IUPAC[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)CN(CCOCCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C68H68N2O13/c71-57(45-80-61-29-21-53(22-30-61)65(75)49-13-5-1-6-14-49)41-69(42-58(72)46-81-62-31-23-54(24-32-62)66(76)50-15-7-2-8-16-50)37-39-79-40-38-70(43-59(73)47-82-63-33-25-55(26-34-63)67(77)51-17-9-3-10-18-51)44-60(74)48-83-64-35-27-56(28-36-64)68(78)52-19-11-4-12-20-52/h1-36,57-60,71-74H,37-48H2
InChIKeyPGQPQWLTYQIBGJ-UHFFFAOYSA-N
MW1121.29 g/mol
LogP8.29
Rot. Bonds34

About [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone

[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 88591534) has the molecular formula C68H68N2O13 and a molecular weight of 1121.29 g/mol. Its IUPAC name is [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID88591534
Molecular FormulaC68H68N2O13
Molecular Weight1121.29 g/mol
Exact Mass1120.47
IUPAC Name[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)CN(CCOCCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C68H68N2O13/c71-57(45-80-61-29-21-53(22-30-61)65(75)49-13-5-1-6-14-49)41-69(42-58(72)46-81-62-31-23-54(24-32-62)66(76)50-15-7-2-8-16-50)37-39-79-40-38-70(43-59(73)47-82-63-33-25-55(26-34-63)67(77)51-17-9-3-10-18-51)44-60(74)48-83-64-35-27-56(28-36-64)68(78)52-19-11-4-12-20-52/h1-36,57-60,71-74H,37-48H2
InChIKeyPGQPQWLTYQIBGJ-UHFFFAOYSA-N
XLogP8.29
TPSA201.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.29
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone with MolForge

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Related Compounds

chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
CID 158757358
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-cyclooctylazanium
CID 2102085

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 88591534) is [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCC(O)CN(CCOCCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is PGQPQWLTYQIBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2O13/c71-57(45-80-61-29-21-53(22-30-61)65(75)49-13-5-1-6-14-49)41-69(42-58(72)46-81-62-31-23-54(24-32-62)66(76)50-15-7-2-8-16-50)37-39-79-40-38-70(43-59(73)47-82-63-33-25-55(26-34-63)67(77)51-17-9-3-10-18-51)44-60(74)48-83-64-35-27-56(28-36-64)68(78)52-19-11-4-12-20-52/h1-36,57-60,71-74H,37-48H2.
What are the key properties of [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 1121.29 g/mol, XLogP of 8.29, 34 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 88591534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).