3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol

C19H25NO3 — CID 91441994

IUPAC3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol
SMILESCC=C(CC)Oc1ccc(-c2c(O)[nH]c(O)c2CC(C)C)cc1
InChIInChI=1S/C19H25NO3/c1-5-14(6-2)23-15-9-7-13(8-10-15)17-16(11-12(3)4)18(21)20-19(17)22/h5,7-10,12,20-22H,6,11H2,1-4H3
InChIKeyIGOIXGBISQDJIF-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.98
Rot. Bonds6

About 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol

3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol (PubChem CID 91441994) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol
PubChem CID91441994
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol
SMILESCC=C(CC)Oc1ccc(-c2c(O)[nH]c(O)c2CC(C)C)cc1
InChIInChI=1S/C19H25NO3/c1-5-14(6-2)23-15-9-7-13(8-10-15)17-16(11-12(3)4)18(21)20-19(17)22/h5,7-10,12,20-22H,6,11H2,1-4H3
InChIKeyIGOIXGBISQDJIF-UHFFFAOYSA-N
XLogP4.98
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
CID 90945782
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
CID 91024296
3-(4-hydroxyphenyl)-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
CID 91041182
1-Hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol
CID 91139409
3-(4-propan-2-yloxyphenyl)-1H-pyrrole-2,5-diol
CID 91367594
1-(Hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
CID 123639514
2-Hydroxy-4-(4-methoxy-benzylidene)-4,5,6,7-tetrahydro-1 h-indole-3-carbonitrile
CID 129876198
3-(4-hexoxyphenyl)-4-methyl-1H-pyrrole
CID 20225448
5-methoxy-4-phenyl-1H-pyrrol-2-ol
CID 20512181
2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
CID 54061447
7-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54106372
3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol
CID 54141175

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol (CID 91441994) is 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol is CC=C(CC)Oc1ccc(-c2c(O)[nH]c(O)c2CC(C)C)cc1.
What is the InChIKey of 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol?
The InChIKey is IGOIXGBISQDJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-14(6-2)23-15-9-7-13(8-10-15)17-16(11-12(3)4)18(21)20-19(17)22/h5,7-10,12,20-22H,6,11H2,1-4H3.
What are the key properties of 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol?
3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol has a molecular weight of 315.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91441994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).