ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate

C33H28BrNO3 — CID 142834898

IUPACethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cccc2Cc2cc(Br)ccc2OCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C33H28BrNO3/c1-2-37-33(36)27-10-6-11-30(21-27)35-19-7-12-31(35)22-28-20-29(34)17-18-32(28)38-23-24-13-15-26(16-14-24)25-8-4-3-5-9-25/h3-21H,2,22-23H2,1H3
InChIKeyXCPBVQXKJNVJTO-UHFFFAOYSA-N
MW566.50 g/mol
LogP8.25
Rot. Bonds9

About ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate

ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate (PubChem CID 142834898) has the molecular formula C33H28BrNO3 and a molecular weight of 566.50 g/mol. Its IUPAC name is ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate
PubChem CID142834898
Molecular FormulaC33H28BrNO3
Molecular Weight566.50 g/mol
Exact Mass565.13
IUPAC Nameethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cccc2Cc2cc(Br)ccc2OCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C33H28BrNO3/c1-2-37-33(36)27-10-6-11-30(21-27)35-19-7-12-31(35)22-28-20-29(34)17-18-32(28)38-23-24-13-15-26(16-14-24)25-8-4-3-5-9-25/h3-21H,2,22-23H2,1H3
InChIKeyXCPBVQXKJNVJTO-UHFFFAOYSA-N
XLogP8.25
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate (CID 142834898) is ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2cccc2Cc2cc(Br)ccc2OCc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate?
The InChIKey is XCPBVQXKJNVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrNO3/c1-2-37-33(36)27-10-6-11-30(21-27)35-19-7-12-31(35)22-28-20-29(34)17-18-32(28)38-23-24-13-15-26(16-14-24)25-8-4-3-5-9-25/h3-21H,2,22-23H2,1H3.
What are the key properties of ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate?
ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate has a molecular weight of 566.50 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[5-bromo-2-[(4-phenylphenyl)methoxy]phenyl]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 142834898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).