[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate

C25H20Cl2N2O5 — CID 4126741

IUPAC[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C=Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H20Cl2N2O5/c1-33-22-5-3-2-4-21(22)29-25(32)17-7-11-19(12-8-17)28-23(30)15-34-24(31)13-9-16-6-10-18(26)14-20(16)27/h2-14H,15H2,1H3,(H,28,30)(H,29,32)
InChIKeyGNTQQHMPRLFBIE-UHFFFAOYSA-N
MW499.35 g/mol
LogP5.45
Rot. Bonds8

About [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate

[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 4126741) has the molecular formula C25H20Cl2N2O5 and a molecular weight of 499.35 g/mol. Its IUPAC name is [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID4126741
Molecular FormulaC25H20Cl2N2O5
Molecular Weight499.35 g/mol
Exact Mass498.07
IUPAC Name[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C=Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H20Cl2N2O5/c1-33-22-5-3-2-4-21(22)29-25(32)17-7-11-19(12-8-17)28-23(30)15-34-24(31)13-9-16-6-10-18(26)14-20(16)27/h2-14H,15H2,1H3,(H,28,30)(H,29,32)
InChIKeyGNTQQHMPRLFBIE-UHFFFAOYSA-N
XLogP5.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3423307
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
4-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 7816201
4-[[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 40941991
4-[[2-(2-methoxyethoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 43037458
4-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 26522654
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863287
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511947
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42963433

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate (CID 4126741) is [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate is COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C=Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is GNTQQHMPRLFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5/c1-33-22-5-3-2-4-21(22)29-25(32)17-7-11-19(12-8-17)28-23(30)15-34-24(31)13-9-16-6-10-18(26)14-20(16)27/h2-14H,15H2,1H3,(H,28,30)(H,29,32).
What are the key properties of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 499.35 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 4126741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).