1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol

C24H22N2O5 — CID 57194947

IUPAC1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol
SMILESC=CCOC(c1ccc(-n2c(O)ccc2O)cc1)c1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C24H22N2O5/c1-2-15-31-24(16-3-7-18(8-4-16)25-20(27)11-12-21(25)28)17-5-9-19(10-6-17)26-22(29)13-14-23(26)30/h2-14,24,27-30H,1,15H2
InChIKeyBODLAWKWYITJMY-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.38
Rot. Bonds7

About 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol

1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol (PubChem CID 57194947) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol
PubChem CID57194947
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol
SMILESC=CCOC(c1ccc(-n2c(O)ccc2O)cc1)c1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C24H22N2O5/c1-2-15-31-24(16-3-7-18(8-4-16)25-20(27)11-12-21(25)28)17-5-9-19(10-6-17)26-22(29)13-14-23(26)30/h2-14,24,27-30H,1,15H2
InChIKeyBODLAWKWYITJMY-UHFFFAOYSA-N
XLogP4.38
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol (CID 57194947) is 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol is C=CCOC(c1ccc(-n2c(O)ccc2O)cc1)c1ccc(-n2c(O)ccc2O)cc1.
What is the InChIKey of 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol?
The InChIKey is BODLAWKWYITJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-2-15-31-24(16-3-7-18(8-4-16)25-20(27)11-12-21(25)28)17-5-9-19(10-6-17)26-22(29)13-14-23(26)30/h2-14,24,27-30H,1,15H2.
What are the key properties of 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol?
1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol has a molecular weight of 418.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,5-dihydroxypyrrol-1-yl)phenyl]-prop-2-enoxymethyl]phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 57194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).