2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride

C46H36Cl2N2O10 — CID 101370351

IUPAC2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride
SMILESO=C(Cl)COc1c2cc([N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc([N+](=O)[O-])cc(c1OCC(=O)Cl)Cc1cccc(c1OCc1ccccc1)C2
InChIInChI=1S/C46H36Cl2N2O10/c47-41(51)27-59-45-35-17-31-13-7-14-32(43(31)57-25-29-9-3-1-4-10-29)18-36-22-40(50(55)56)24-38(46(36)60-28-42(48)52)20-34-16-8-15-33(19-37(45)23-39(21-35)49(53)54)44(34)58-26-30-11-5-2-6-12-30/h1-16,21-24H,17-20,25-28H2
InChIKeyOVBCOSIJTYCMRE-UHFFFAOYSA-N
MW847.70 g/mol
LogP9.63
Rot. Bonds14

About 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride

2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride (PubChem CID 101370351) has the molecular formula C46H36Cl2N2O10 and a molecular weight of 847.70 g/mol. Its IUPAC name is 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride.

Molecular Properties

Compound Name2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride
PubChem CID101370351
Molecular FormulaC46H36Cl2N2O10
Molecular Weight847.70 g/mol
Exact Mass846.17
IUPAC Name2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride
SMILESO=C(Cl)COc1c2cc([N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc([N+](=O)[O-])cc(c1OCC(=O)Cl)Cc1cccc(c1OCc1ccccc1)C2
InChIInChI=1S/C46H36Cl2N2O10/c47-41(51)27-59-45-35-17-31-13-7-14-32(43(31)57-25-29-9-3-1-4-10-29)18-36-22-40(50(55)56)24-38(46(36)60-28-42(48)52)20-34-16-8-15-33(19-37(45)23-39(21-35)49(53)54)44(34)58-26-30-11-5-2-6-12-30/h1-16,21-24H,17-20,25-28H2
InChIKeyOVBCOSIJTYCMRE-UHFFFAOYSA-N
XLogP9.63
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.70
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride with MolForge

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Related Compounds

[27-hydroxy-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 10724039
17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 15444483
23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 177443639
25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 10532005
[27-acetyloxy-11,23-bis[(2,4-dinitrophenyl)diazenyl]-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl] acetate
CID 101401850
2-[[5,11,17,29-tetratert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-23,35-dinitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
CID 101449467
23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 136776306
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
3-nitro-2-phenylmethoxybenzamide
CID 18551383
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
CID 70183930
[27-hydroxy-28-(2-methylpropanoyloxy)-5-nitro-26-prop-2-enoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 102124313

Frequently Asked Questions

What is the IUPAC name of 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride?
The IUPAC name of 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride (CID 101370351) is 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride.
What is the SMILES notation for 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride?
The canonical SMILES for 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride is O=C(Cl)COc1c2cc([N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc([N+](=O)[O-])cc(c1OCC(=O)Cl)Cc1cccc(c1OCc1ccccc1)C2.
What is the InChIKey of 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride?
The InChIKey is OVBCOSIJTYCMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2N2O10/c47-41(51)27-59-45-35-17-31-13-7-14-32(43(31)57-25-29-9-3-1-4-10-29)18-36-22-40(50(55)56)24-38(46(36)60-28-42(48)52)20-34-16-8-15-33(19-37(45)23-39(21-35)49(53)54)44(34)58-26-30-11-5-2-6-12-30/h1-16,21-24H,17-20,25-28H2.
What are the key properties of 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride?
2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride has a molecular weight of 847.70 g/mol, XLogP of 9.63, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetyl chloride is sourced from PubChem (CID 101370351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).