N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C23H21ClN2O5 — CID 100545825

IUPACN-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O5/c1-29-18-8-4-16(5-9-18)22(27)26-21(15-20-3-2-13-30-20)23(28)25-12-14-31-19-10-6-17(24)7-11-19/h2-11,13,15H,12,14H2,1H3,(H,25,28)(H,26,27)/b21-15-
InChIKeyRJMGMDVDUUROAM-QNGOZBTKSA-N
MW440.88 g/mol
LogP3.91
Rot. Bonds9

About N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100545825) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID100545825
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC NameN-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O5/c1-29-18-8-4-16(5-9-18)22(27)26-21(15-20-3-2-13-30-20)23(28)25-12-14-31-19-10-6-17(24)7-11-19/h2-11,13,15H,12,14H2,1H3,(H,25,28)(H,26,27)/b21-15-
InChIKeyRJMGMDVDUUROAM-QNGOZBTKSA-N
XLogP3.91
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(furan-2-yl)-3-[2-(4-methoxyphenoxy)ethylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100556040
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100557865
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946
N-[(Z)-3-[2-(4-tert-butylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100561837
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100587585
N-[(Z)-3-[2-(4-fluorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100563565
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100560842
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenoxyethylamino)prop-1-en-2-yl]-2-methylbenzamide
CID 100543952

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 100545825) is N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is RJMGMDVDUUROAM-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-29-18-8-4-16(5-9-18)22(27)26-21(15-20-3-2-13-30-20)23(28)25-12-14-31-19-10-6-17(24)7-11-19/h2-11,13,15H,12,14H2,1H3,(H,25,28)(H,26,27)/b21-15-.
What are the key properties of N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 440.88 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100545825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).