2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C26H15Cl4N3O4 — CID 88679354

IUPAC2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1)CC3
InChIInChI=1S/C26H15Cl4N3O4/c27-19-17(18(26(36)37)20(28)22(30)21(19)29)24(34)31-14-6-7-15-16(11-14)32-23-13(8-9-33(23)25(15)35)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,31,34)(H,36,37)/b13-10+
InChIKeyUOMFOUMWBNQITD-JLHYYAGUSA-N
MW575.24 g/mol
LogP6.90
Rot. Bonds4

About 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 88679354) has the molecular formula C26H15Cl4N3O4 and a molecular weight of 575.24 g/mol. Its IUPAC name is 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID88679354
Molecular FormulaC26H15Cl4N3O4
Molecular Weight575.24 g/mol
Exact Mass572.98
IUPAC Name2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1)CC3
InChIInChI=1S/C26H15Cl4N3O4/c27-19-17(18(26(36)37)20(28)22(30)21(19)29)24(34)31-14-6-7-15-16(11-14)32-23-13(8-9-33(23)25(15)35)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,31,34)(H,36,37)/b13-10+
InChIKeyUOMFOUMWBNQITD-JLHYYAGUSA-N
XLogP6.90
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.24
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 88679354) is 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1)CC3.
What is the InChIKey of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is UOMFOUMWBNQITD-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H15Cl4N3O4/c27-19-17(18(26(36)37)20(28)22(30)21(19)29)24(34)31-14-6-7-15-16(11-14)32-23-13(8-9-33(23)25(15)35)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,31,34)(H,36,37)/b13-10+.
What are the key properties of 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 575.24 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 88679354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).