ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole

C52H62ClN2O9+ — CID 159593255

IUPACethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole
SMILESCCCCC(CC)Cn1c2ccc(C(=O)C(=O)OCC)cc2c2cc(C(=O)C(=O)OCC)ccc21.CCCCC(CC)Cn1c2ccccc2c2ccccc21.[CH2+]COC(=O)C(=O)Cl
InChIInChI=1S/C28H33NO6.C20H25N.C4H4ClO3/c1-5-9-10-18(6-2)17-29-23-13-11-19(25(30)27(32)34-7-3)15-21(23)22-16-20(12-14-24(22)29)26(31)28(33)35-8-4;1-3-5-10-16(4-2)15-21-19-13-8-6-11-17(19)18-12-7-9-14-20(18)21;1-2-8-4(7)3(5)6/h11-16,18H,5-10,17H2,1-4H3;6-9,11-14,16H,3-5,10,15H2,1-2H3;1-2H2/q;;+1
InChIKeyMKMVBVQFNUGOOP-UHFFFAOYSA-N
MW894.53 g/mol
LogP11.64
Rot. Bonds20

About ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole

ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole (PubChem CID 159593255) has the molecular formula C52H62ClN2O9+ and a molecular weight of 894.53 g/mol. Its IUPAC name is ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole.

Molecular Properties

Compound Nameethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole
PubChem CID159593255
Molecular FormulaC52H62ClN2O9+
Molecular Weight894.53 g/mol
Exact Mass893.41
IUPAC Nameethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole
SMILESCCCCC(CC)Cn1c2ccc(C(=O)C(=O)OCC)cc2c2cc(C(=O)C(=O)OCC)ccc21.CCCCC(CC)Cn1c2ccccc2c2ccccc21.[CH2+]COC(=O)C(=O)Cl
InChIInChI=1S/C28H33NO6.C20H25N.C4H4ClO3/c1-5-9-10-18(6-2)17-29-23-13-11-19(25(30)27(32)34-7-3)15-21(23)22-16-20(12-14-24(22)29)26(31)28(33)35-8-4;1-3-5-10-16(4-2)15-21-19-13-8-6-11-17(19)18-12-7-9-14-20(18)21;1-2-8-4(7)3(5)6/h11-16,18H,5-10,17H2,1-4H3;6-9,11-14,16H,3-5,10,15H2,1-2H3;1-2H2/q;;+1
InChIKeyMKMVBVQFNUGOOP-UHFFFAOYSA-N
XLogP11.64
TPSA139.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.53
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
[9-(2-ethylbutyl)carbazol-3-yl]-phenylmethanone
CID 70957250
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate
CID 102278086
9-(2-decyltetradecyl)carbazole
CID 86094421
[12-(2-ethylhexyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-(2-methylphenyl)methanone;[5-(2-ethylhexyl)benzo[b]carbazol-9-yl]-(2-methylphenyl)methanone;[7-(2-ethylhexyl)benzo[c]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone;[7-(2-ethylhexyl)-3-(2,4,6-trimethylbenzoyl)benzo[c]carbazol-10-yl]-(2-methylphenyl)methanone
CID 164988608
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
[11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 174682975
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
CID 123399455
[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole?
The IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole (CID 159593255) is ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole.
What is the SMILES notation for ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole?
The canonical SMILES for ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole is CCCCC(CC)Cn1c2ccc(C(=O)C(=O)OCC)cc2c2cc(C(=O)C(=O)OCC)ccc21.CCCCC(CC)Cn1c2ccccc2c2ccccc21.[CH2+]COC(=O)C(=O)Cl.
What is the InChIKey of ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole?
The InChIKey is MKMVBVQFNUGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6.C20H25N.C4H4ClO3/c1-5-9-10-18(6-2)17-29-23-13-11-19(25(30)27(32)34-7-3)15-21(23)22-16-20(12-14-24(22)29)26(31)28(33)35-8-4;1-3-5-10-16(4-2)15-21-19-13-8-6-11-17(19)18-12-7-9-14-20(18)21;1-2-8-4(7)3(5)6/h11-16,18H,5-10,17H2,1-4H3;6-9,11-14,16H,3-5,10,15H2,1-2H3;1-2H2/q;;+1.
What are the key properties of ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole?
ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole has a molecular weight of 894.53 g/mol, XLogP of 11.64, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole is sourced from PubChem (CID 159593255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).