benzoic acid;1-ethoxy-9H-xanthene

C22H20O4 — CID 67134400

IUPACbenzoic acid;1-ethoxy-9H-xanthene
SMILESCCOc1cccc2c1Cc1ccccc1O2.O=C(O)c1ccccc1
InChIInChI=1S/C15H14O2.C7H6O2/c1-2-16-14-8-5-9-15-12(14)10-11-6-3-4-7-13(11)17-15;8-7(9)6-4-2-1-3-5-6/h3-9H,2,10H2,1H3;1-5H,(H,8,9)
InChIKeyWUAPBABVICIOFE-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.17
Rot. Bonds3

About benzoic acid;1-ethoxy-9H-xanthene

benzoic acid;1-ethoxy-9H-xanthene (PubChem CID 67134400) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is benzoic acid;1-ethoxy-9H-xanthene.

Molecular Properties

Compound Namebenzoic acid;1-ethoxy-9H-xanthene
PubChem CID67134400
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namebenzoic acid;1-ethoxy-9H-xanthene
SMILESCCOc1cccc2c1Cc1ccccc1O2.O=C(O)c1ccccc1
InChIInChI=1S/C15H14O2.C7H6O2/c1-2-16-14-8-5-9-15-12(14)10-11-6-3-4-7-13(11)17-15;8-7(9)6-4-2-1-3-5-6/h3-9H,2,10H2,1H3;1-5H,(H,8,9)
InChIKeyWUAPBABVICIOFE-UHFFFAOYSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-xanthen-1-yloxy)benzoic acid
CID 175118326
2-methoxy-9H-xanthene-1-carboxylic acid
CID 69170212
methyl 9H-xanthene-1-carboxylate
CID 66809757
molybdenum;2-propan-2-yloxy-9H-xanthene-1-carboxylic acid;2-propoxy-9H-xanthene-1-carboxylic acid
CID 87722162
4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047678
1-ethenoxy-9H-xanthene
CID 150445419
2-dodecyl-9H-xanthene-1-carboxylic acid
CID 53428154
2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid
CID 87721865
neodymium(3+);tris(9H-xanthene-1-carboxylate)
CID 173018379
CID 67605368
CID 67605368
[di(icosyl)amino] 9H-xanthene-1-carboxylate
CID 87721871
2-pyrazin-2-yl-9H-xanthene-1-carboxylic acid
CID 87722167

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-ethoxy-9H-xanthene?
The IUPAC name of benzoic acid;1-ethoxy-9H-xanthene (CID 67134400) is benzoic acid;1-ethoxy-9H-xanthene.
What is the SMILES notation for benzoic acid;1-ethoxy-9H-xanthene?
The canonical SMILES for benzoic acid;1-ethoxy-9H-xanthene is CCOc1cccc2c1Cc1ccccc1O2.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-ethoxy-9H-xanthene?
The InChIKey is WUAPBABVICIOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C7H6O2/c1-2-16-14-8-5-9-15-12(14)10-11-6-3-4-7-13(11)17-15;8-7(9)6-4-2-1-3-5-6/h3-9H,2,10H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1-ethoxy-9H-xanthene?
benzoic acid;1-ethoxy-9H-xanthene has a molecular weight of 348.40 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-ethoxy-9H-xanthene is sourced from PubChem (CID 67134400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).