[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C30H21Cl2N3O8 — CID 99694848

IUPAC[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H21Cl2N3O8/c1-18(41-26-5-3-2-4-25(26)35(39)40)28(36)34-33-17-21-10-15-24(42-29(37)19-6-11-22(31)12-7-19)16-27(21)43-30(38)20-8-13-23(32)14-9-20/h2-18H,1H3,(H,34,36)/b33-17-/t18-/m0/s1
InChIKeyZUUPFVQINIUVRA-CGWRFCSXSA-N
MW622.42 g/mol
LogP6.26
Rot. Bonds10

About [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 99694848) has the molecular formula C30H21Cl2N3O8 and a molecular weight of 622.42 g/mol. Its IUPAC name is [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID99694848
Molecular FormulaC30H21Cl2N3O8
Molecular Weight622.42 g/mol
Exact Mass621.07
IUPAC Name[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H21Cl2N3O8/c1-18(41-26-5-3-2-4-25(26)35(39)40)28(36)34-33-17-21-10-15-24(42-29(37)19-6-11-22(31)12-7-19)16-27(21)43-30(38)20-8-13-23(32)14-9-20/h2-18H,1H3,(H,34,36)/b33-17-/t18-/m0/s1
InChIKeyZUUPFVQINIUVRA-CGWRFCSXSA-N
XLogP6.26
TPSA146.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.42
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorobenzoyl)oxy-4-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3584872
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4547099
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3446662
[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 45055338
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 3446462
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5434404
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 99694848) is [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is ZUUPFVQINIUVRA-CGWRFCSXSA-N. The full InChI is InChI=1S/C30H21Cl2N3O8/c1-18(41-26-5-3-2-4-25(26)35(39)40)28(36)34-33-17-21-10-15-24(42-29(37)19-6-11-22(31)12-7-19)16-27(21)43-30(38)20-8-13-23(32)14-9-20/h2-18H,1H3,(H,34,36)/b33-17-/t18-/m0/s1.
What are the key properties of [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 622.42 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 99694848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).