[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate

C19H18ClN3O7 — CID 4829089

IUPAC[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18ClN3O7/c1-28-16-8-12(14(23(26)27)9-17(16)29-2)19(25)30-10-18-21-13-4-3-11(20)7-15(13)22(18)5-6-24/h3-4,7-9,24H,5-6,10H2,1-2H3
InChIKeyPADUYXHUDVFYCE-UHFFFAOYSA-N
MW435.82 g/mol
LogP2.96
Rot. Bonds8

About [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate

[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 4829089) has the molecular formula C19H18ClN3O7 and a molecular weight of 435.82 g/mol. Its IUPAC name is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate
PubChem CID4829089
Molecular FormulaC19H18ClN3O7
Molecular Weight435.82 g/mol
Exact Mass435.08
IUPAC Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18ClN3O7/c1-28-16-8-12(14(23(26)27)9-17(16)29-2)19(25)30-10-18-21-13-4-3-11(20)7-15(13)22(18)5-6-24/h3-4,7-9,24H,5-6,10H2,1-2H3
InChIKeyPADUYXHUDVFYCE-UHFFFAOYSA-N
XLogP2.96
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
2-[6-chloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 9013564
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 2530772
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-chloro-2-methoxybenzoate
CID 16624269
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2400855
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate (CID 4829089) is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is PADUYXHUDVFYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O7/c1-28-16-8-12(14(23(26)27)9-17(16)29-2)19(25)30-10-18-21-13-4-3-11(20)7-15(13)22(18)5-6-24/h3-4,7-9,24H,5-6,10H2,1-2H3.
What are the key properties of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate?
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 435.82 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 4829089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).