propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate

C34H39N3O7 — CID 123399455

IUPACpropyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)C(CCC(=O)OCCC)=NOC(C)=O)cc2c2cc([N+](=O)[O-])c3ccccc3c21
InChIInChI=1S/C34H39N3O7/c1-5-8-11-23(7-3)21-36-30-16-14-24(34(40)29(35-44-22(4)38)15-17-32(39)43-18-6-2)19-27(30)28-20-31(37(41)42)25-12-9-10-13-26(25)33(28)36/h9-10,12-14,16,19-20,23H,5-8,11,15,17-18,21H2,1-4H3
InChIKeyZZNFBPNUFGZCRL-UHFFFAOYSA-N
MW601.70 g/mol
LogP7.91
Rot. Bonds15

About propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate

propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate (PubChem CID 123399455) has the molecular formula C34H39N3O7 and a molecular weight of 601.70 g/mol. Its IUPAC name is propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate.

Molecular Properties

Compound Namepropyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
PubChem CID123399455
Molecular FormulaC34H39N3O7
Molecular Weight601.70 g/mol
Exact Mass601.28
IUPAC Namepropyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)C(CCC(=O)OCCC)=NOC(C)=O)cc2c2cc([N+](=O)[O-])c3ccccc3c21
InChIInChI=1S/C34H39N3O7/c1-5-8-11-23(7-3)21-36-30-16-14-24(34(40)29(35-44-22(4)38)15-17-32(39)43-18-6-2)19-27(30)28-20-31(37(41)42)25-12-9-10-13-26(25)33(28)36/h9-10,12-14,16,19-20,23H,5-8,11,15,17-18,21H2,1-4H3
InChIKeyZZNFBPNUFGZCRL-UHFFFAOYSA-N
XLogP7.91
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 88586932
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
CID 130327054
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
CID 156846319
[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
CID 130265962
[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 88586993
[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
CID 130327058
[(Z)-[[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-[4-(2,3,3-trifluoro-2-methylpropoxy)phenyl]methylidene]amino] acetate;[(Z)-[[15-(2-ethylhexyl)-10-oxo-3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaen-23-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[[9-(2-ethylhexyl)-18-oxo-25-thia-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]-phenylmethylidene]amino] acetate
CID 172989115
[(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 87281153

Frequently Asked Questions

What is the IUPAC name of propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate?
The IUPAC name of propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate (CID 123399455) is propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate.
What is the SMILES notation for propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate?
The canonical SMILES for propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate is CCCCC(CC)Cn1c2ccc(C(=O)C(CCC(=O)OCCC)=NOC(C)=O)cc2c2cc([N+](=O)[O-])c3ccccc3c21.
What is the InChIKey of propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate?
The InChIKey is ZZNFBPNUFGZCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O7/c1-5-8-11-23(7-3)21-36-30-16-14-24(34(40)29(35-44-22(4)38)15-17-32(39)43-18-6-2)19-27(30)28-20-31(37(41)42)25-12-9-10-13-26(25)33(28)36/h9-10,12-14,16,19-20,23H,5-8,11,15,17-18,21H2,1-4H3.
What are the key properties of propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate?
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate has a molecular weight of 601.70 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate is sourced from PubChem (CID 123399455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).