(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate

C33H22N4O4 — CID 59499531

IUPAC(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)Oc3cccc(C#C)c3)c2)cc1
InChIInChI=1S/C33H22N4O4/c1-4-22-10-14-26(15-11-22)34-32(39)36-28-19-25(31(38)41-30-9-7-8-24(6-3)18-30)20-29(21-28)37-33(40)35-27-16-12-23(5-2)13-17-27/h1-3,7-21H,(H2,34,36,39)(H2,35,37,40)
InChIKeyLRHUTZSCMRRJBT-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.14
Rot. Bonds6

About (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate

(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate (PubChem CID 59499531) has the molecular formula C33H22N4O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Name(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
PubChem CID59499531
Molecular FormulaC33H22N4O4
Molecular Weight538.56 g/mol
Exact Mass538.16
IUPAC Name(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)Oc3cccc(C#C)c3)c2)cc1
InChIInChI=1S/C33H22N4O4/c1-4-22-10-14-26(15-11-22)34-32(39)36-28-19-25(31(38)41-30-9-7-8-24(6-3)18-30)20-29(21-28)37-33(40)35-27-16-12-23(5-2)13-17-27/h1-3,7-21H,(H2,34,36,39)(H2,35,37,40)
InChIKeyLRHUTZSCMRRJBT-UHFFFAOYSA-N
XLogP6.14
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 59499610
butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499602
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
(3-ethynylphenyl) carbonofluoridate
CID 145368257
lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 161082987
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
CID 59572185
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The IUPAC name of (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate (CID 59499531) is (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The canonical SMILES for (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate is C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)Oc3cccc(C#C)c3)c2)cc1.
What is the InChIKey of (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The InChIKey is LRHUTZSCMRRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O4/c1-4-22-10-14-26(15-11-22)34-32(39)36-28-19-25(31(38)41-30-9-7-8-24(6-3)18-30)20-29(21-28)37-33(40)35-27-16-12-23(5-2)13-17-27/h1-3,7-21H,(H2,34,36,39)(H2,35,37,40).
What are the key properties of (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate has a molecular weight of 538.56 g/mol, XLogP of 6.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 59499531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).