2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate

C31H26O5 — CID 66847564

IUPAC2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2ccccc2c1O.c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C17H12O3.C14H14O2/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13;1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-11,18H;1-10H,11-12H2
InChIKeyHMPQDHKPIVUMMX-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.91
Rot. Bonds7

About 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate

2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate (PubChem CID 66847564) has the molecular formula C31H26O5 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
PubChem CID66847564
Molecular FormulaC31H26O5
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2ccccc2c1O.c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C17H12O3.C14H14O2/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13;1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-11,18H;1-10H,11-12H2
InChIKeyHMPQDHKPIVUMMX-UHFFFAOYSA-N
XLogP6.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
3-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 57144656
2-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-1-carboxylic acid
CID 57145016
2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 4650787
quinolin-8-yl 1-hydroxynaphthalene-2-carboxylate
CID 90474305
phenyl 1-(4-fluorophenyl)naphthalene-2-carboxylate
CID 143110407
(4-hydroxyphenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 163643445
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025
octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate (CID 66847564) is 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate is O=C(Oc1ccccc1)c1ccc2ccccc2c1O.c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is HMPQDHKPIVUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3.C14H14O2/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13;1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-11,18H;1-10H,11-12H2.
What are the key properties of 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate?
2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 478.54 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 66847564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).