benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate

C26H23NO3 — CID 57145205

IUPACbenzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate
SMILESO=C(CC(c1ccc(O)cc1)c1ccc[nH]1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23NO3/c28-22-15-13-19(14-16-22)23(24-12-7-17-27-24)18-25(29)30-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,23,26-28H,18H2
InChIKeyGNUGIVPSIMYMNY-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.58
Rot. Bonds7

About benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate

benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 57145205) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Namebenzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate
PubChem CID57145205
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Namebenzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate
SMILESO=C(CC(c1ccc(O)cc1)c1ccc[nH]1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23NO3/c28-22-15-13-19(14-16-22)23(24-12-7-17-27-24)18-25(29)30-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,23,26-28H,18H2
InChIKeyGNUGIVPSIMYMNY-UHFFFAOYSA-N
XLogP5.58
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate (CID 57145205) is benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate is O=C(CC(c1ccc(O)cc1)c1ccc[nH]1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is GNUGIVPSIMYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c28-22-15-13-19(14-16-22)23(24-12-7-17-27-24)18-25(29)30-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,23,26-28H,18H2.
What are the key properties of benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate?
benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 397.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 57145205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).