1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C25H21NO4 — CID 155551270

IUPAC1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H21NO4/c27-20-8-1-17(2-9-20)3-14-25(30)26-15-23(18-4-10-21(28)11-5-18)24(16-26)19-6-12-22(29)13-7-19/h1-2,4-13,15-16,27-29H,3,14H2
InChIKeyCYTHHWDBDBUVSL-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.21
Rot. Bonds5

About 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one

1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 155551270) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID155551270
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H21NO4/c27-20-8-1-17(2-9-20)3-14-25(30)26-15-23(18-4-10-21(28)11-5-18)24(16-26)19-6-12-22(29)13-7-19/h1-2,4-13,15-16,27-29H,3,14H2
InChIKeyCYTHHWDBDBUVSL-UHFFFAOYSA-N
XLogP5.21
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 155551270) is 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one is O=C(CCc1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1.
What is the InChIKey of 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is CYTHHWDBDBUVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c27-20-8-1-17(2-9-20)3-14-25(30)26-15-23(18-4-10-21(28)11-5-18)24(16-26)19-6-12-22(29)13-7-19/h1-2,4-13,15-16,27-29H,3,14H2.
What are the key properties of 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 399.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 155551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).