benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate

C31H22BrNO7S — CID 67496549

IUPACbenzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccc(C(=O)OCc4ccccc4)cc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C31H22BrNO7S/c1-2-39-28(34)18-25-17-27(41-30(25)32)29(35)24-15-14-22(26(16-24)33(37)38)11-8-20-9-12-23(13-10-20)31(36)40-19-21-6-4-3-5-7-21/h3-7,9-10,12-17H,2,18-19H2,1H3
InChIKeyDXSBTFHINWHTTN-UHFFFAOYSA-N
MW632.49 g/mol
LogP6.51
Rot. Bonds9

About benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate

benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate (PubChem CID 67496549) has the molecular formula C31H22BrNO7S and a molecular weight of 632.49 g/mol. Its IUPAC name is benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate
PubChem CID67496549
Molecular FormulaC31H22BrNO7S
Molecular Weight632.49 g/mol
Exact Mass631.03
IUPAC Namebenzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccc(C(=O)OCc4ccccc4)cc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C31H22BrNO7S/c1-2-39-28(34)18-25-17-27(41-30(25)32)29(35)24-15-14-22(26(16-24)33(37)38)11-8-20-9-12-23(13-10-20)31(36)40-19-21-6-4-3-5-7-21/h3-7,9-10,12-17H,2,18-19H2,1H3
InChIKeyDXSBTFHINWHTTN-UHFFFAOYSA-N
XLogP6.51
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid
CID 91394564
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
benzyl 4-bromobenzoate
CID 603177

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate?
The IUPAC name of benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate (CID 67496549) is benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate.
What is the SMILES notation for benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate?
The canonical SMILES for benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate is CCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccc(C(=O)OCc4ccccc4)cc3)c([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate?
The InChIKey is DXSBTFHINWHTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrNO7S/c1-2-39-28(34)18-25-17-27(41-30(25)32)29(35)24-15-14-22(26(16-24)33(37)38)11-8-20-9-12-23(13-10-20)31(36)40-19-21-6-4-3-5-7-21/h3-7,9-10,12-17H,2,18-19H2,1H3.
What are the key properties of benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate?
benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate has a molecular weight of 632.49 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate is sourced from PubChem (CID 67496549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).