1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea

C35H18N4O5 — CID 59572124

IUPAC1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)Nc2cc(N3C(=O)c4ccc(C#C)cc4C3=O)cc(N3C(=O)c4ccc(C#C)cc4C3=O)c2)c1
InChIInChI=1S/C35H18N4O5/c1-4-20-8-7-9-23(14-20)36-35(44)37-24-17-25(38-31(40)27-12-10-21(5-2)15-29(27)33(38)42)19-26(18-24)39-32(41)28-13-11-22(6-3)16-30(28)34(39)43/h1-3,7-19H,(H2,36,37,44)
InChIKeyCSPLWEBVGJNUSA-UHFFFAOYSA-N
MW574.55 g/mol
LogP4.88
Rot. Bonds4

About 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea

1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea (PubChem CID 59572124) has the molecular formula C35H18N4O5 and a molecular weight of 574.55 g/mol. Its IUPAC name is 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea
PubChem CID59572124
Molecular FormulaC35H18N4O5
Molecular Weight574.55 g/mol
Exact Mass574.13
IUPAC Name1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)Nc2cc(N3C(=O)c4ccc(C#C)cc4C3=O)cc(N3C(=O)c4ccc(C#C)cc4C3=O)c2)c1
InChIInChI=1S/C35H18N4O5/c1-4-20-8-7-9-23(14-20)36-35(44)37-24-17-25(38-31(40)27-12-10-21(5-2)15-29(27)33(38)42)19-26(18-24)39-32(41)28-13-11-22(6-3)16-30(28)34(39)43/h1-3,7-19H,(H2,36,37,44)
InChIKeyCSPLWEBVGJNUSA-UHFFFAOYSA-N
XLogP4.88
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea
CID 59571976
N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide
CID 59499492
5-ethynyl-2-(3-ethynylphenyl)isoindole-1,3-dione
CID 71428654
benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 159881016
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
CID 59572185
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea?
The IUPAC name of 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea (CID 59572124) is 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea?
The canonical SMILES for 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea is C#Cc1cccc(NC(=O)Nc2cc(N3C(=O)c4ccc(C#C)cc4C3=O)cc(N3C(=O)c4ccc(C#C)cc4C3=O)c2)c1.
What is the InChIKey of 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea?
The InChIKey is CSPLWEBVGJNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N4O5/c1-4-20-8-7-9-23(14-20)36-35(44)37-24-17-25(38-31(40)27-12-10-21(5-2)15-29(27)33(38)42)19-26(18-24)39-32(41)28-13-11-22(6-3)16-30(28)34(39)43/h1-3,7-19H,(H2,36,37,44).
What are the key properties of 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea?
1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea has a molecular weight of 574.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea is sourced from PubChem (CID 59572124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).