1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate

C30H27BrN2O7S2 — CID 138677618

IUPAC1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
SMILESC#CCOc1ccc([N+](=O)[O-])c(CCC(C)(Br)C(=O)OC(C#C)OC(=O)CCC(C)(C#N)SC(=S)c2ccccc2)c1
InChIInChI=1S/C30H27BrN2O7S2/c1-5-18-38-23-12-13-24(33(36)37)22(19-23)14-17-30(4,31)28(35)40-26(6-2)39-25(34)15-16-29(3,20-32)42-27(41)21-10-8-7-9-11-21/h1-2,7-13,19,26H,14-18H2,3-4H3
InChIKeyKMOMQZMSBDVHKT-UHFFFAOYSA-N
MW671.59 g/mol
LogP5.91
Rot. Bonds14

About 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate

1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate (PubChem CID 138677618) has the molecular formula C30H27BrN2O7S2 and a molecular weight of 671.59 g/mol. Its IUPAC name is 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate.

Molecular Properties

Compound Name1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
PubChem CID138677618
Molecular FormulaC30H27BrN2O7S2
Molecular Weight671.59 g/mol
Exact Mass670.04
IUPAC Name1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
SMILESC#CCOc1ccc([N+](=O)[O-])c(CCC(C)(Br)C(=O)OC(C#C)OC(=O)CCC(C)(C#N)SC(=S)c2ccccc2)c1
InChIInChI=1S/C30H27BrN2O7S2/c1-5-18-38-23-12-13-24(33(36)37)22(19-23)14-17-30(4,31)28(35)40-26(6-2)39-25(34)15-16-29(3,20-32)42-27(41)21-10-8-7-9-11-21/h1-2,7-13,19,26H,14-18H2,3-4H3
InChIKeyKMOMQZMSBDVHKT-UHFFFAOYSA-N
XLogP5.91
TPSA128.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 167376398
prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
CID 132514123
CID 153446246
CID 153446246
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
CID 11683438
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163
5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene
CID 157174600
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid
CID 68574359

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
The IUPAC name of 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate (CID 138677618) is 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate.
What is the SMILES notation for 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
The canonical SMILES for 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate is C#CCOc1ccc([N+](=O)[O-])c(CCC(C)(Br)C(=O)OC(C#C)OC(=O)CCC(C)(C#N)SC(=S)c2ccccc2)c1.
What is the InChIKey of 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
The InChIKey is KMOMQZMSBDVHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O7S2/c1-5-18-38-23-12-13-24(33(36)37)22(19-23)14-17-30(4,31)28(35)40-26(6-2)39-25(34)15-16-29(3,20-32)42-27(41)21-10-8-7-9-11-21/h1-2,7-13,19,26H,14-18H2,3-4H3.
What are the key properties of 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate has a molecular weight of 671.59 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate is sourced from PubChem (CID 138677618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).