[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate

C32H37N3O5 — CID 149228832

IUPAC[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(N=O)cc2c2cc(/C(=N\OC(C)=O)c3ccccc3OCCOC)ccc21
InChIInChI=1S/C32H37N3O5/c1-5-7-10-23(6-2)21-35-29-15-13-24(19-27(29)28-20-25(33-37)14-16-30(28)35)32(34-40-22(3)36)26-11-8-9-12-31(26)39-18-17-38-4/h8-9,11-16,19-20,23H,5-7,10,17-18,21H2,1-4H3/b34-32+
InChIKeyXJXAZJOUGPZDLJ-NWBJSICCSA-N
MW543.66 g/mol
LogP7.75
Rot. Bonds14

About [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate

[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate (PubChem CID 149228832) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate
PubChem CID149228832
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(N=O)cc2c2cc(/C(=N\OC(C)=O)c3ccccc3OCCOC)ccc21
InChIInChI=1S/C32H37N3O5/c1-5-7-10-23(6-2)21-35-29-15-13-24(19-27(29)28-20-25(33-37)14-16-30(28)35)32(34-40-22(3)36)26-11-8-9-12-31(26)39-18-17-38-4/h8-9,11-16,19-20,23H,5-7,10,17-18,21H2,1-4H3/b34-32+
InChIKeyXJXAZJOUGPZDLJ-NWBJSICCSA-N
XLogP7.75
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate (CID 149228832) is [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(N=O)cc2c2cc(/C(=N\OC(C)=O)c3ccccc3OCCOC)ccc21.
What is the InChIKey of [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate?
The InChIKey is XJXAZJOUGPZDLJ-NWBJSICCSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-5-7-10-23(6-2)21-35-29-15-13-24(19-27(29)28-20-25(33-37)14-16-30(28)35)32(34-40-22(3)36)26-11-8-9-12-31(26)39-18-17-38-4/h8-9,11-16,19-20,23H,5-7,10,17-18,21H2,1-4H3/b34-32+.
What are the key properties of [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate?
[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate has a molecular weight of 543.66 g/mol, XLogP of 7.75, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 149228832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).