[1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C48H49Cl2N5O7 — CID 20589224

IUPAC[1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c2oc(/C(C#N)=C/c3ccc(N(C(=O)OC(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)C(=O)c4ccc(Cl)cc4)C4CCCC4)cc3C)nc2c1
InChIInChI=1S/C48H49Cl2N5O7/c1-8-47(4,5)32-24-37(48(6,7)9-2)42-40(25-32)53-45(61-42)31(27-51)23-30-16-19-35(22-28(30)3)54(34-12-10-11-13-34)46(58)62-43(41(56)29-14-17-33(49)18-15-29)44(57)52-39-21-20-36(55(59)60)26-38(39)50/h14-26,34,43H,8-13H2,1-7H3,(H,52,57)/b31-23+
InChIKeySOBAEZWEWFQBFC-UQRQXUALSA-N
MW878.85 g/mol
LogP12.57
Rot. Bonds14

About [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589224) has the molecular formula C48H49Cl2N5O7 and a molecular weight of 878.85 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589224
Molecular FormulaC48H49Cl2N5O7
Molecular Weight878.85 g/mol
Exact Mass877.30
IUPAC Name[1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c2oc(/C(C#N)=C/c3ccc(N(C(=O)OC(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)C(=O)c4ccc(Cl)cc4)C4CCCC4)cc3C)nc2c1
InChIInChI=1S/C48H49Cl2N5O7/c1-8-47(4,5)32-24-37(48(6,7)9-2)42-40(25-32)53-45(61-42)31(27-51)23-30-16-19-35(22-28(30)3)54(34-12-10-11-13-34)46(58)62-43(41(56)29-14-17-33(49)18-15-29)44(57)52-39-21-20-36(55(59)60)26-38(39)50/h14-26,34,43H,8-13H2,1-7H3,(H,52,57)/b31-23+
InChIKeySOBAEZWEWFQBFC-UQRQXUALSA-N
XLogP12.57
TPSA168.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.85
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589224) is [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is CCC(C)(C)c1cc(C(C)(C)CC)c2oc(/C(C#N)=C/c3ccc(N(C(=O)OC(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)C(=O)c4ccc(Cl)cc4)C4CCCC4)cc3C)nc2c1.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is SOBAEZWEWFQBFC-UQRQXUALSA-N. The full InChI is InChI=1S/C48H49Cl2N5O7/c1-8-47(4,5)32-24-37(48(6,7)9-2)42-40(25-32)53-45(61-42)31(27-51)23-30-16-19-35(22-28(30)3)54(34-12-10-11-13-34)46(58)62-43(41(56)29-14-17-33(49)18-15-29)44(57)52-39-21-20-36(55(59)60)26-38(39)50/h14-26,34,43H,8-13H2,1-7H3,(H,52,57)/b31-23+.
What are the key properties of [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 878.85 g/mol, XLogP of 12.57, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20589224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).