ethyl 4-hydroxybenzoate;1-phenoxyethanol

C17H20O5 — CID 158580425

IUPACethyl 4-hydroxybenzoate;1-phenoxyethanol
SMILESCC(O)Oc1ccccc1.CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C9H10O3.C8H10O2/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-7(9)10-8-5-3-2-4-6-8/h3-6,10H,2H2,1H3;2-7,9H,1H3
InChIKeyHTENAXIDKKEALC-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-hydroxybenzoate;1-phenoxyethanol

ethyl 4-hydroxybenzoate;1-phenoxyethanol (PubChem CID 158580425) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 4-hydroxybenzoate;1-phenoxyethanol.

Molecular Properties

Compound Nameethyl 4-hydroxybenzoate;1-phenoxyethanol
PubChem CID158580425
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 4-hydroxybenzoate;1-phenoxyethanol
SMILESCC(O)Oc1ccccc1.CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C9H10O3.C8H10O2/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-7(9)10-8-5-3-2-4-6-8/h3-6,10H,2H2,1H3;2-7,9H,1H3
InChIKeyHTENAXIDKKEALC-UHFFFAOYSA-N
XLogP2.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-phenoxybutyl 4-hydroxybenzoate
CID 19856968
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
1-phenoxyethanol
CID 66611531
ethyl 4-[methoxy(phenyl)methoxy]benzoate
CID 174429075
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
1-phenoxyethanol;trihydrate
CID 175915128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxybenzoate;1-phenoxyethanol?
The IUPAC name of ethyl 4-hydroxybenzoate;1-phenoxyethanol (CID 158580425) is ethyl 4-hydroxybenzoate;1-phenoxyethanol.
What is the SMILES notation for ethyl 4-hydroxybenzoate;1-phenoxyethanol?
The canonical SMILES for ethyl 4-hydroxybenzoate;1-phenoxyethanol is CC(O)Oc1ccccc1.CCOC(=O)c1ccc(O)cc1.
What is the InChIKey of ethyl 4-hydroxybenzoate;1-phenoxyethanol?
The InChIKey is HTENAXIDKKEALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C8H10O2/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-7(9)10-8-5-3-2-4-6-8/h3-6,10H,2H2,1H3;2-7,9H,1H3.
What are the key properties of ethyl 4-hydroxybenzoate;1-phenoxyethanol?
ethyl 4-hydroxybenzoate;1-phenoxyethanol has a molecular weight of 304.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxybenzoate;1-phenoxyethanol is sourced from PubChem (CID 158580425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).