[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate

C29H30FN3O4 — CID 76678151

IUPAC[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccc(F)cc3)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H30FN3O4/c1-4-6-7-20(5-2)18-32-27-14-10-22(16-25(27)26-17-24(33(35)36)13-15-28(26)32)29(31-37-19(3)34)21-8-11-23(30)12-9-21/h8-17,20H,4-7,18H2,1-3H3
InChIKeyVIGMODQFIMHBNS-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.37
Rot. Bonds10

About [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate

[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate (PubChem CID 76678151) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate.

Molecular Properties

Compound Name[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
PubChem CID76678151
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccc(F)cc3)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H30FN3O4/c1-4-6-7-20(5-2)18-32-27-14-10-22(16-25(27)26-17-24(33(35)36)13-15-28(26)32)29(31-37-19(3)34)21-8-11-23(30)12-9-21/h8-17,20H,4-7,18H2,1-3H3
InChIKeyVIGMODQFIMHBNS-UHFFFAOYSA-N
XLogP7.37
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
CID 130327054
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
CID 167244680
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate
CID 149228832
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
CID 123399455
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240

Frequently Asked Questions

What is the IUPAC name of [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate?
The IUPAC name of [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate (CID 76678151) is [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate.
What is the SMILES notation for [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate?
The canonical SMILES for [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccc(F)cc3)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate?
The InChIKey is VIGMODQFIMHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-4-6-7-20(5-2)18-32-27-14-10-22(16-25(27)26-17-24(33(35)36)13-15-28(26)32)29(31-37-19(3)34)21-8-11-23(30)12-9-21/h8-17,20H,4-7,18H2,1-3H3.
What are the key properties of [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate?
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate has a molecular weight of 503.57 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate is sourced from PubChem (CID 76678151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).