4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

C32H27N3O6 — CID 126252287

IUPAC4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O
InChIInChI=1S/C32H27N3O6/c1-2-21-7-4-6-10-26(21)33-29(36)18-35-30(37)27(34-32(35)40)17-25-24-9-5-3-8-22(24)15-16-28(25)41-19-20-11-13-23(14-12-20)31(38)39/h3-17H,2,18-19H2,1H3,(H,33,36)(H,34,40)(H,38,39)/b27-17+
InChIKeyFAOAUCXIKCWIRE-WPWMEQJKSA-N
MW549.58 g/mol
LogP5.21
Rot. Bonds9

About 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 126252287) has the molecular formula C32H27N3O6 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
PubChem CID126252287
Molecular FormulaC32H27N3O6
Molecular Weight549.58 g/mol
Exact Mass549.19
IUPAC Name4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O
InChIInChI=1S/C32H27N3O6/c1-2-21-7-4-6-10-26(21)33-29(36)18-35-30(37)27(34-32(35)40)17-25-24-9-5-3-8-22(24)15-16-28(25)41-19-20-11-13-23(14-12-20)31(38)39/h3-17H,2,18-19H2,1H3,(H,33,36)(H,34,40)(H,38,39)/b27-17+
InChIKeyFAOAUCXIKCWIRE-WPWMEQJKSA-N
XLogP5.21
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.21
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'}

Analyze 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126246547
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126245172
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236197
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126258315
2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126246042
N-(2-ethylphenyl)-2-[(4E)-4-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126243475
4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 24789806
N-(2-ethylphenyl)-2-[(4E)-4-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126234066
2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126257337
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126236347
N-(2-ethylphenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126244386
4-[[4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126208756

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 126252287) is 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O.
What is the InChIKey of 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The InChIKey is FAOAUCXIKCWIRE-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H27N3O6/c1-2-21-7-4-6-10-26(21)33-29(36)18-35-30(37)27(34-32(35)40)17-25-24-9-5-3-8-22(24)15-16-28(25)41-19-20-11-13-23(14-12-20)31(38)39/h3-17H,2,18-19H2,1H3,(H,33,36)(H,34,40)(H,38,39)/b27-17+.
What are the key properties of 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 549.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 126252287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).