(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid

C23H19FN2O2 — CID 22163755

IUPAC(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid
SMILESCC(C)c1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3cnn12
InChIInChI=1S/C23H19FN2O2/c1-14(2)22-19(11-12-20(27)28)21(15-7-9-17(24)10-8-15)23-18-6-4-3-5-16(18)13-25-26(22)23/h3-14H,1-2H3,(H,27,28)/b12-11+
InChIKeyMSKLQONRYRKTJU-VAWYXSNFSA-N
MW374.42 g/mol
LogP5.51
Rot. Bonds4

About (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid

(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid (PubChem CID 22163755) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid
PubChem CID22163755
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid
SMILESCC(C)c1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3cnn12
InChIInChI=1S/C23H19FN2O2/c1-14(2)22-19(11-12-20(27)28)21(15-7-9-17(24)10-8-15)23-18-6-4-3-5-16(18)13-25-26(22)23/h3-14H,1-2H3,(H,27,28)/b12-11+
InChIKeyMSKLQONRYRKTJU-VAWYXSNFSA-N
XLogP5.51
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid (CID 22163755) is (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid is CC(C)c1c(/C=C/C(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3cnn12.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid?
The InChIKey is MSKLQONRYRKTJU-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-14(2)22-19(11-12-20(27)28)21(15-7-9-17(24)10-8-15)23-18-6-4-3-5-16(18)13-25-26(22)23/h3-14H,1-2H3,(H,27,28)/b12-11+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid?
(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid has a molecular weight of 374.42 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22163755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).