2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid

C23H20O5 — CID 68999661

IUPAC2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid
SMILESO=C(O)c1cc(CO)cc(C(=O)OCc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C23H20O5/c24-14-18-12-20(22(25)26)19(11-16-7-3-1-4-8-16)21(13-18)23(27)28-15-17-9-5-2-6-10-17/h1-10,12-13,24H,11,14-15H2,(H,25,26)
InChIKeySDNKABAGWKYLGN-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.82
Rot. Bonds7

About 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid

2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid (PubChem CID 68999661) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid
PubChem CID68999661
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid
SMILESO=C(O)c1cc(CO)cc(C(=O)OCc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C23H20O5/c24-14-18-12-20(22(25)26)19(11-16-7-3-1-4-8-16)21(13-18)23(27)28-15-17-9-5-2-6-10-17/h1-10,12-13,24H,11,14-15H2,(H,25,26)
InChIKeySDNKABAGWKYLGN-UHFFFAOYSA-N
XLogP3.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 2,4-dibenzylbenzoate
CID 22352888
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518
benzyl 3,5-dimethylbenzoate
CID 54359872
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl benzoate
CID 2345
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
azane;hydroxy-(hydroxy(dioxo)chromio)oxy-dioxochromium;2-phenylmethoxycarbonylbenzoic acid
CID 172697544

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid?
The IUPAC name of 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid (CID 68999661) is 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid.
What is the SMILES notation for 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid?
The canonical SMILES for 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid is O=C(O)c1cc(CO)cc(C(=O)OCc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid?
The InChIKey is SDNKABAGWKYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c24-14-18-12-20(22(25)26)19(11-16-7-3-1-4-8-16)21(13-18)23(27)28-15-17-9-5-2-6-10-17/h1-10,12-13,24H,11,14-15H2,(H,25,26).
What are the key properties of 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid?
2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(hydroxymethyl)-3-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 68999661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).