2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide

C46H63ClN6O7 — CID 58800098

IUPAC2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O)cc3)oc3ccc(Cl)cc23)cc1
InChIInChI=1S/C46H63ClN6O7/c1-9-53(10-2)27-28-58-37-16-11-34(12-17-37)43(55)42-39-29-36(47)15-20-40(39)60-44(42)35-13-18-38(19-14-35)59-30-41(54)48-24-21-33(22-25-49-45(5,6)31(3)51-56)23-26-50-46(7,8)32(4)52-57/h11-20,29,33,49-50,56-57H,9-10,21-28,30H2,1-8H3,(H,48,54)/b51-31-,52-32-
InChIKeyUJCIRLFCMJWHAY-PYVXITATSA-N
MW847.50 g/mol
LogP8.42
Rot. Bonds25

About 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide

2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide (PubChem CID 58800098) has the molecular formula C46H63ClN6O7 and a molecular weight of 847.50 g/mol. Its IUPAC name is 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide.

Molecular Properties

Compound Name2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide
PubChem CID58800098
Molecular FormulaC46H63ClN6O7
Molecular Weight847.50 g/mol
Exact Mass846.44
IUPAC Name2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O)cc3)oc3ccc(Cl)cc23)cc1
InChIInChI=1S/C46H63ClN6O7/c1-9-53(10-2)27-28-58-37-16-11-34(12-17-37)43(55)42-39-29-36(47)15-20-40(39)60-44(42)35-13-18-38(19-14-35)59-30-41(54)48-24-21-33(22-25-49-45(5,6)31(3)51-56)23-26-50-46(7,8)32(4)52-57/h11-20,29,33,49-50,56-57H,9-10,21-28,30H2,1-8H3,(H,48,54)/b51-31-,52-32-
InChIKeyUJCIRLFCMJWHAY-PYVXITATSA-N
XLogP8.42
TPSA170.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.50
LogP ≤ 58.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide?
The IUPAC name of 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide (CID 58800098) is 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide.
What is the SMILES notation for 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide?
The canonical SMILES for 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide is CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O)cc3)oc3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide?
The InChIKey is UJCIRLFCMJWHAY-PYVXITATSA-N. The full InChI is InChI=1S/C46H63ClN6O7/c1-9-53(10-2)27-28-58-37-16-11-34(12-17-37)43(55)42-39-29-36(47)15-20-40(39)60-44(42)35-13-18-38(19-14-35)59-30-41(54)48-24-21-33(22-25-49-45(5,6)31(3)51-56)23-26-50-46(7,8)32(4)52-57/h11-20,29,33,49-50,56-57H,9-10,21-28,30H2,1-8H3,(H,48,54)/b51-31-,52-32-.
What are the key properties of 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide?
2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide has a molecular weight of 847.50 g/mol, XLogP of 8.42, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide is sourced from PubChem (CID 58800098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).