2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C21H17Cl2N3O7 — CID 126234998

IUPAC2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O
InChIInChI=1S/C21H17Cl2N3O7/c1-32-16-5-3-2-4-14(16)24-17(27)9-26-20(30)15(25-21(26)31)8-11-6-12(22)19(13(23)7-11)33-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-8+
InChIKeyFLRFYIVJTZMDMY-OVCLIPMQSA-N
MW494.29 g/mol
LogP3.00
Rot. Bonds8

About 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126234998) has the molecular formula C21H17Cl2N3O7 and a molecular weight of 494.29 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID126234998
Molecular FormulaC21H17Cl2N3O7
Molecular Weight494.29 g/mol
Exact Mass493.04
IUPAC Name2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O
InChIInChI=1S/C21H17Cl2N3O7/c1-32-16-5-3-2-4-14(16)24-17(27)9-26-20(30)15(25-21(26)31)8-11-6-12(22)19(13(23)7-11)33-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-8+
InChIKeyFLRFYIVJTZMDMY-OVCLIPMQSA-N
XLogP3.00
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(4E)-4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126242659
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126241535
ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254916
2-[2-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126234651
2-[(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126217558
2-[(4E)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126247045
2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126248177
methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126251820
ethyl 2-[2,6-diiodo-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126238570
ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254653
2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126240571
2-[(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126248506

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126234998) is 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O.
What is the InChIKey of 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is FLRFYIVJTZMDMY-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H17Cl2N3O7/c1-32-16-5-3-2-4-14(16)24-17(27)9-26-20(30)15(25-21(26)31)8-11-6-12(22)19(13(23)7-11)33-10-18(28)29/h2-8H,9-10H2,1H3,(H,24,27)(H,25,31)(H,28,29)/b15-8+.
What are the key properties of 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 494.29 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126234998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).