2,3-diphenoxybenzoic acid;heptane-3,5-diol

C26H30O6 — CID 175439246

IUPAC2,3-diphenoxybenzoic acid;heptane-3,5-diol
SMILESCCC(O)CC(O)CC.O=C(O)c1cccc(Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C19H14O4.C7H16O2/c20-19(21)16-12-7-13-17(22-14-8-3-1-4-9-14)18(16)23-15-10-5-2-6-11-15;1-3-6(8)5-7(9)4-2/h1-13H,(H,20,21);6-9H,3-5H2,1-2H3
InChIKeyJEVJBXFSFOSCMN-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.89
Rot. Bonds9

About 2,3-diphenoxybenzoic acid;heptane-3,5-diol

2,3-diphenoxybenzoic acid;heptane-3,5-diol (PubChem CID 175439246) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2,3-diphenoxybenzoic acid;heptane-3,5-diol.

Molecular Properties

Compound Name2,3-diphenoxybenzoic acid;heptane-3,5-diol
PubChem CID175439246
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name2,3-diphenoxybenzoic acid;heptane-3,5-diol
SMILESCCC(O)CC(O)CC.O=C(O)c1cccc(Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C19H14O4.C7H16O2/c20-19(21)16-12-7-13-17(22-14-8-3-1-4-9-14)18(16)23-15-10-5-2-6-11-15;1-3-6(8)5-7(9)4-2/h1-13H,(H,20,21);6-9H,3-5H2,1-2H3
InChIKeyJEVJBXFSFOSCMN-UHFFFAOYSA-N
XLogP5.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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3-hydroxy-2-phenoxybenzoic acid
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2-phenoxy-3-phenoxycarbonylbenzoic acid
CID 141175877
(2,3-diphenoxyphenyl)-(4-hydroxyphenyl)methanone
CID 22633824
N-pentan-3-yl-2-phenoxybenzamide
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CID 68926664
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-phenoxy-3-prop-1-enylbenzoic acid
CID 174630451
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CID 68804426

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenoxybenzoic acid;heptane-3,5-diol?
The IUPAC name of 2,3-diphenoxybenzoic acid;heptane-3,5-diol (CID 175439246) is 2,3-diphenoxybenzoic acid;heptane-3,5-diol.
What is the SMILES notation for 2,3-diphenoxybenzoic acid;heptane-3,5-diol?
The canonical SMILES for 2,3-diphenoxybenzoic acid;heptane-3,5-diol is CCC(O)CC(O)CC.O=C(O)c1cccc(Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 2,3-diphenoxybenzoic acid;heptane-3,5-diol?
The InChIKey is JEVJBXFSFOSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4.C7H16O2/c20-19(21)16-12-7-13-17(22-14-8-3-1-4-9-14)18(16)23-15-10-5-2-6-11-15;1-3-6(8)5-7(9)4-2/h1-13H,(H,20,21);6-9H,3-5H2,1-2H3.
What are the key properties of 2,3-diphenoxybenzoic acid;heptane-3,5-diol?
2,3-diphenoxybenzoic acid;heptane-3,5-diol has a molecular weight of 438.52 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenoxybenzoic acid;heptane-3,5-diol is sourced from PubChem (CID 175439246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).