benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol

C28H26O6 — CID 69100469

IUPACbenzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1-c1ccccc1CO
InChIInChI=1S/C14H14O2.2C7H6O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16;2*8-7(9)6-4-2-1-3-5-6/h1-8,15-16H,9-10H2;2*1-5H,(H,8,9)
InChIKeyMMVVXQFQRSLGQS-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.11
Rot. Bonds5

About benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol

benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol (PubChem CID 69100469) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol.

Molecular Properties

Compound Namebenzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol
PubChem CID69100469
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Namebenzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1-c1ccccc1CO
InChIInChI=1S/C14H14O2.2C7H6O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16;2*8-7(9)6-4-2-1-3-5-6/h1-8,15-16H,9-10H2;2*1-5H,(H,8,9)
InChIKeyMMVVXQFQRSLGQS-UHFFFAOYSA-N
XLogP5.11
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;[2-(hydroxymethyl)-3-phenylphenyl]methanol
CID 174482938
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
5-[2-(hydroxymethyl)phenyl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 53222733
benzoic acid;phenylmethanol
CID 175191007
5-[2-(hydroxymethyl)phenyl]pyridine-3-carboxylic acid
CID 53222723
3-[2-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid
CID 53222725
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467

Frequently Asked Questions

What is the IUPAC name of benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol?
The IUPAC name of benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol (CID 69100469) is benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol.
What is the SMILES notation for benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol?
The canonical SMILES for benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol is O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1-c1ccccc1CO.
What is the InChIKey of benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol?
The InChIKey is MMVVXQFQRSLGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.2C7H6O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16;2*8-7(9)6-4-2-1-3-5-6/h1-8,15-16H,9-10H2;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol?
benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol has a molecular weight of 458.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol is sourced from PubChem (CID 69100469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).