(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide

C21H20ClN3O5 — CID 55735522

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(C3(C)NC(=O)NC3=O)c2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClN3O5/c1-21(19(27)24-20(28)25-21)13-5-4-6-14(11-13)23-17(26)8-7-12-9-15(22)18(30-3)16(10-12)29-2/h4-11H,1-3H3,(H,23,26)(H2,24,25,27,28)/b8-7+
InChIKeyVQCYFFUBKYEVCA-BQYQJAHWSA-N
MW429.86 g/mol
LogP3.06
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide (PubChem CID 55735522) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide
PubChem CID55735522
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(C3(C)NC(=O)NC3=O)c2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClN3O5/c1-21(19(27)24-20(28)25-21)13-5-4-6-14(11-13)23-17(26)8-7-12-9-15(22)18(30-3)16(10-12)29-2/h4-11H,1-3H3,(H,23,26)(H2,24,25,27,28)/b8-7+
InChIKeyVQCYFFUBKYEVCA-BQYQJAHWSA-N
XLogP3.06
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 39676845
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394
N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610614
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879101

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide (CID 55735522) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(C3(C)NC(=O)NC3=O)c2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide?
The InChIKey is VQCYFFUBKYEVCA-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-21(19(27)24-20(28)25-21)13-5-4-6-14(11-13)23-17(26)8-7-12-9-15(22)18(30-3)16(10-12)29-2/h4-11H,1-3H3,(H,23,26)(H2,24,25,27,28)/b8-7+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide has a molecular weight of 429.86 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55735522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).