N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide

C37H33Cl2N3O5 — CID 25030339

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCCOc2oc3ccccc3c(=O)c2-c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C37H33Cl2N3O5/c38-26-15-16-31(29(23-26)35(44)27-11-4-6-13-30(27)39)40-33(43)24-42-20-18-41(19-21-42)17-8-22-46-37-34(25-9-2-1-3-10-25)36(45)28-12-5-7-14-32(28)47-37/h1-7,9-16,23H,8,17-22,24H2,(H,40,43)
InChIKeyBVWPXNRCORQQDB-UHFFFAOYSA-N
MW670.59 g/mol
LogP7.02
Rot. Bonds11

About N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide (PubChem CID 25030339) has the molecular formula C37H33Cl2N3O5 and a molecular weight of 670.59 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide
PubChem CID25030339
Molecular FormulaC37H33Cl2N3O5
Molecular Weight670.59 g/mol
Exact Mass669.18
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCCOc2oc3ccccc3c(=O)c2-c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C37H33Cl2N3O5/c38-26-15-16-31(29(23-26)35(44)27-11-4-6-13-30(27)39)40-33(43)24-42-20-18-41(19-21-42)17-8-22-46-37-34(25-9-2-1-3-10-25)36(45)28-12-5-7-14-32(28)47-37/h1-7,9-16,23H,8,17-22,24H2,(H,40,43)
InChIKeyBVWPXNRCORQQDB-UHFFFAOYSA-N
XLogP7.02
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(4-quinazolin-4-ylpiperazin-1-yl)acetamide
CID 25030791
N-(2-benzoyl-4-chlorophenyl)-2-piperidin-1-ylacetamide;hydrochloride
CID 3039234
N-(2,5-dichlorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 9259761
2-[4-[3-(4-tert-butylphenoxy)propyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 30738065
N-benzyl-2-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29487883
N-(2-chlorophenyl)-2-[4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperazin-1-yl]acetamide
CID 29161558
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 22063092
N-(2-benzoyl-4-chlorophenyl)-2-(4-phenylphenoxy)acetamide
CID 19169901
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 9260111
N-(2-chlorophenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide
CID 34708396
2-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 31333414
N-(2-benzoyl-4-chlorophenyl)-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569861

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide (CID 25030339) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CCCOc2oc3ccccc3c(=O)c2-c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide?
The InChIKey is BVWPXNRCORQQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O5/c38-26-15-16-31(29(23-26)35(44)27-11-4-6-13-30(27)39)40-33(43)24-42-20-18-41(19-21-42)17-8-22-46-37-34(25-9-2-1-3-10-25)36(45)28-12-5-7-14-32(28)47-37/h1-7,9-16,23H,8,17-22,24H2,(H,40,43).
What are the key properties of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide has a molecular weight of 670.59 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-[3-(4-oxo-3-phenylchromen-2-yl)oxypropyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25030339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).