propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate

C29H27NO5 — CID 108678046

IUPACpropan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H27NO5/c1-19(2)35-29(34)22-14-16-23(17-15-22)30-26(21-11-7-4-8-12-21)25(27(32)28(30)33)24(31)18-13-20-9-5-3-6-10-20/h3-12,14-17,19,26,32H,13,18H2,1-2H3
InChIKeyQCPUYVXZCBIFAM-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.35
Rot. Bonds8

About propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate

propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate (PubChem CID 108678046) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
PubChem CID108678046
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namepropan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H27NO5/c1-19(2)35-29(34)22-14-16-23(17-15-22)30-26(21-11-7-4-8-12-21)25(27(32)28(30)33)24(31)18-13-20-9-5-3-6-10-20/h3-12,14-17,19,26,32H,13,18H2,1-2H3
InChIKeyQCPUYVXZCBIFAM-UHFFFAOYSA-N
XLogP5.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673175
4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720402
propan-2-yl 4-[[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108724108
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
4-hydroxy-2-(3-hydroxyphenyl)-1-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647487
1-(4-ethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629256
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720141
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108713185
1-(4-fluorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108647226
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108705734
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate (CID 108678046) is propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
The InChIKey is QCPUYVXZCBIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-19(2)35-29(34)22-14-16-23(17-15-22)30-26(21-11-7-4-8-12-21)25(27(32)28(30)33)24(31)18-13-20-9-5-3-6-10-20/h3-12,14-17,19,26,32H,13,18H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate?
propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108678046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).