(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C32H29Cl2N3O4 — CID 17092837

IUPAC(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1
InChIInChI=1S/C32H29Cl2N3O4/c1-21-3-4-22(19-28(21)34)29-13-10-26(41-29)11-14-31(38)35-24-6-8-25(9-7-24)36-15-17-37(18-16-36)32(39)27-20-23(33)5-12-30(27)40-2/h3-14,19-20H,15-18H2,1-2H3,(H,35,38)/b14-11+
InChIKeyCHIUJMZUMUCZHQ-SDNWHVSQSA-N
MW590.51 g/mol
LogP7.18
Rot. Bonds7

About (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 17092837) has the molecular formula C32H29Cl2N3O4 and a molecular weight of 590.51 g/mol. Its IUPAC name is (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID17092837
Molecular FormulaC32H29Cl2N3O4
Molecular Weight590.51 g/mol
Exact Mass589.15
IUPAC Name(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1
InChIInChI=1S/C32H29Cl2N3O4/c1-21-3-4-22(19-28(21)34)29-13-10-26(41-29)11-14-31(38)35-24-6-8-25(9-7-24)36-15-17-37(18-16-36)32(39)27-20-23(33)5-12-30(27)40-2/h3-14,19-20H,15-18H2,1-2H3,(H,35,38)/b14-11+
InChIKeyCHIUJMZUMUCZHQ-SDNWHVSQSA-N
XLogP7.18
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.51
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17092833
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17050142
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098746
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21170068
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17117974
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 21167962
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(3-chloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 22781365

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 17092837) is (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2)CC1.
What is the InChIKey of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CHIUJMZUMUCZHQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H29Cl2N3O4/c1-21-3-4-22(19-28(21)34)29-13-10-26(41-29)11-14-31(38)35-24-6-8-25(9-7-24)36-15-17-37(18-16-36)32(39)27-20-23(33)5-12-30(27)40-2/h3-14,19-20H,15-18H2,1-2H3,(H,35,38)/b14-11+.
What are the key properties of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 590.51 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17092837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).