[1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C43H40ClN5O8 — CID 20589225

IUPAC[1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCOc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C43H40ClN5O8/c1-25-20-31(14-10-27(25)21-28(24-45)41-47-36-22-29(43(2,3)4)13-19-37(36)56-41)48(30-8-6-7-9-30)42(52)57-39(38(50)26-11-16-33(55-5)17-12-26)40(51)46-35-18-15-32(49(53)54)23-34(35)44/h10-23,30,39H,6-9H2,1-5H3,(H,46,51)/b28-21+
InChIKeyBREYXYSZHZSPHF-SGWCAAJKSA-N
MW790.27 g/mol
LogP9.84
Rot. Bonds11

About [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589225) has the molecular formula C43H40ClN5O8 and a molecular weight of 790.27 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589225
Molecular FormulaC43H40ClN5O8
Molecular Weight790.27 g/mol
Exact Mass789.26
IUPAC Name[1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCOc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C43H40ClN5O8/c1-25-20-31(14-10-27(25)21-28(24-45)41-47-36-22-29(43(2,3)4)13-19-37(36)56-41)48(30-8-6-7-9-30)42(52)57-39(38(50)26-11-16-33(55-5)17-12-26)40(51)46-35-18-15-32(49(53)54)23-34(35)44/h10-23,30,39H,6-9H2,1-5H3,(H,46,51)/b28-21+
InChIKeyBREYXYSZHZSPHF-SGWCAAJKSA-N
XLogP9.84
TPSA177.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.27
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589225) is [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is COc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is BREYXYSZHZSPHF-SGWCAAJKSA-N. The full InChI is InChI=1S/C43H40ClN5O8/c1-25-20-31(14-10-27(25)21-28(24-45)41-47-36-22-29(43(2,3)4)13-19-37(36)56-41)48(30-8-6-7-9-30)42(52)57-39(38(50)26-11-16-33(55-5)17-12-26)40(51)46-35-18-15-32(49(53)54)23-34(35)44/h10-23,30,39H,6-9H2,1-5H3,(H,46,51)/b28-21+.
What are the key properties of [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 790.27 g/mol, XLogP of 9.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20589225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).