(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

C32H30N6O10 — CID 167376398

IUPAC(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
SMILES[C-]#[N+]C(C)(CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-])/N=N/C(C)(C#N)CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C32H30N6O10/c1-6-16-45-25-8-10-27(37(41)42)23(18-25)20-47-29(39)12-14-31(3,22-33)35-36-32(4,34-5)15-13-30(40)48-21-24-19-26(46-17-7-2)9-11-28(24)38(43)44/h1-2,8-11,18-19H,12-17,20-21H2,3-4H3/b36-35+
InChIKeyUAYXLNRELVPLKC-ULDVOPSXSA-N
MW658.62 g/mol
LogP5.24
Rot. Bonds18

About (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

(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 (PubChem CID 167376398) has the molecular formula C32H30N6O10 and a molecular weight of 658.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167376398
Molecular FormulaC32H30N6O10
Molecular Weight658.62 g/mol
Exact Mass658.20
IUPAC Name(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
SMILES[C-]#[N+]C(C)(CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-])/N=N/C(C)(C#N)CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C32H30N6O10/c1-6-16-45-25-8-10-27(37(41)42)23(18-25)20-47-29(39)12-14-31(3,22-33)35-36-32(4,34-5)15-13-30(40)48-21-24-19-26(46-17-7-2)9-11-28(24)38(43)44/h1-2,8-11,18-19H,12-17,20-21H2,3-4H3/b36-35+
InChIKeyUAYXLNRELVPLKC-ULDVOPSXSA-N
XLogP5.24
TPSA210.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C(C)(CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-])/N=N/C(C)(C#N)CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is UAYXLNRELVPLKC-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H30N6O10/c1-6-16-45-25-8-10-27(37(41)42)23(18-25)20-47-29(39)12-14-31(3,22-33)35-36-32(4,34-5)15-13-30(40)48-21-24-19-26(46-17-7-2)9-11-28(24)38(43)44/h1-2,8-11,18-19H,12-17,20-21H2,3-4H3/b36-35+.
What are the key properties of (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?
(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 has a molecular weight of 658.62 g/mol, XLogP of 5.24, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167376398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).