[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C26H30ClNO5 — CID 110175811

IUPAC[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCCOC(=O)COc1ccc(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)c2ccccc12.[Cl-]
InChIInChI=1S/C26H29NO5.ClH/c1-3-31-25(29)17-32-24-14-13-21(20-11-7-8-12-22(20)24)23(28)15-16-27-18(2)26(30)19-9-5-4-6-10-19;/h4-14,18,26-27,30H,3,15-17H2,1-2H3;1H
InChIKeyIDANORJSKYOVEK-UHFFFAOYSA-N
MW471.98 g/mol
LogP0.04
Rot. Bonds11

About [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110175811) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110175811
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Name[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCCOC(=O)COc1ccc(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)c2ccccc12.[Cl-]
InChIInChI=1S/C26H29NO5.ClH/c1-3-31-25(29)17-32-24-14-13-21(20-11-7-8-12-22(20)24)23(28)15-16-27-18(2)26(30)19-9-5-4-6-10-19;/h4-14,18,26-27,30H,3,15-17H2,1-2H3;1H
InChIKeyIDANORJSKYOVEK-UHFFFAOYSA-N
XLogP0.04
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
ethyl 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetate
CID 54165251
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
2-(4-propanoylnaphthalen-1-yl)oxyacetic acid
CID 154198459
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
1-[4-(2-hydroxypropoxy)naphthalen-1-yl]propan-1-one
CID 3031026
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
4-(4-methoxynaphthalen-1-yl)-4-oxobutanamide
CID 91102040
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110175811) is [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CCOC(=O)COc1ccc(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)c2ccccc12.[Cl-].
What is the InChIKey of [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is IDANORJSKYOVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5.ClH/c1-3-31-25(29)17-32-24-14-13-21(20-11-7-8-12-22(20)24)23(28)15-16-27-18(2)26(30)19-9-5-4-6-10-19;/h4-14,18,26-27,30H,3,15-17H2,1-2H3;1H.
What are the key properties of [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 471.98 g/mol, XLogP of 0.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110175811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).