4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C23H22O5 — CID 19106290

IUPAC4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1ccc(C(=O)O)c(O)c1.c1ccc(CCc2cc3ccc2o3)cc1
InChIInChI=1S/C14H12O.C9H10O4/c1-2-4-11(5-3-1)6-7-12-10-13-8-9-14(12)15-13;1-2-13-6-3-4-7(9(11)12)8(10)5-6/h1-5,8-10H,6-7H2;3-5,10H,2H2,1H3,(H,11,12)
InChIKeyVBVKCFLLSLEXRP-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.14
Rot. Bonds6

About 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 19106290) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID19106290
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1ccc(C(=O)O)c(O)c1.c1ccc(CCc2cc3ccc2o3)cc1
InChIInChI=1S/C14H12O.C9H10O4/c1-2-4-11(5-3-1)6-7-12-10-13-8-9-14(12)15-13;1-2-13-6-3-4-7(9(11)12)8(10)5-6/h1-5,8-10H,6-7H2;3-5,10H,2H2,1H3,(H,11,12)
InChIKeyVBVKCFLLSLEXRP-UHFFFAOYSA-N
XLogP5.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-2-hydroxybenzoic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene;zinc
CID 88663945
5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106201
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374
2-hydroxy-4-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106280
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
ethoxybenzene;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
CID 18943265
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-[(2-chlorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91679064
4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91682681
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 19106290) is 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CCOc1ccc(C(=O)O)c(O)c1.c1ccc(CCc2cc3ccc2o3)cc1.
What is the InChIKey of 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is VBVKCFLLSLEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O.C9H10O4/c1-2-4-11(5-3-1)6-7-12-10-13-8-9-14(12)15-13;1-2-13-6-3-4-7(9(11)12)8(10)5-6/h1-5,8-10H,6-7H2;3-5,10H,2H2,1H3,(H,11,12).
What are the key properties of 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 378.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 19106290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).