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

C29H26N4O4 — CID 59499602

IUPACbutyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OCCCC)c2)cc1
InChIInChI=1S/C29H26N4O4/c1-4-7-16-37-27(34)22-17-25(32-28(35)30-23-12-8-20(5-2)9-13-23)19-26(18-22)33-29(36)31-24-14-10-21(6-3)11-15-24/h2-3,8-15,17-19H,4,7,16H2,1H3,(H2,30,32,35)(H2,31,33,36)
InChIKeyDHKHDLTXQCPFCG-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.89
Rot. Bonds8

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

butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate (PubChem CID 59499602) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
PubChem CID59499602
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Namebutyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OCCCC)c2)cc1
InChIInChI=1S/C29H26N4O4/c1-4-7-16-37-27(34)22-17-25(32-28(35)30-23-12-8-20(5-2)9-13-23)19-26(18-22)33-29(36)31-24-14-10-21(6-3)11-15-24/h2-3,8-15,17-19H,4,7,16H2,1H3,(H2,30,32,35)(H2,31,33,36)
InChIKeyDHKHDLTXQCPFCG-UHFFFAOYSA-N
XLogP5.89
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-ethynylbenzoate
CID 57247768
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
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 102247049
decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide
CID 162240392
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094

Frequently Asked Questions

What is the IUPAC name of butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The IUPAC name of butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate (CID 59499602) is butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The canonical SMILES for butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate is C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OCCCC)c2)cc1.
What is the InChIKey of butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The InChIKey is DHKHDLTXQCPFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-4-7-16-37-27(34)22-17-25(32-28(35)30-23-12-8-20(5-2)9-13-23)19-26(18-22)33-29(36)31-24-14-10-21(6-3)11-15-24/h2-3,8-15,17-19H,4,7,16H2,1H3,(H2,30,32,35)(H2,31,33,36).
What are the key properties of butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate has a molecular weight of 494.55 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 59499602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).