(E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C25H19NO4 — CID 155553778

IUPAC(E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H19NO4/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/h1-16,27-29H/b14-3+
InChIKeyLKJVZODAMVOMHW-LZWSPWQCSA-N
MW397.43 g/mol
LogP5.29
Rot. Bonds4

About (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 155553778) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID155553778
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name(E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H19NO4/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/h1-16,27-29H/b14-3+
InChIKeyLKJVZODAMVOMHW-LZWSPWQCSA-N
XLogP5.29
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 155553778) is (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1.
What is the InChIKey of (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is LKJVZODAMVOMHW-LZWSPWQCSA-N. The full InChI is InChI=1S/C25H19NO4/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/h1-16,27-29H/b14-3+.
What are the key properties of (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 397.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,4-bis(4-hydroxyphenyl)pyrrol-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).