(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione

C15H17ClN2O4 — CID 118050374

IUPAC(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/NC(=O)N(CCCCl)C2=O)cc1OC
InChIInChI=1S/C15H17ClN2O4/c1-21-12-5-4-10(9-13(12)22-2)8-11-14(19)18(7-3-6-16)15(20)17-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,20)/b11-8+
InChIKeyKFQHBCMXZPFGSL-DHZHZOJOSA-N
MW324.76 g/mol
LogP2.23
Rot. Bonds6

About (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione

(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 118050374) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID118050374
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/NC(=O)N(CCCCl)C2=O)cc1OC
InChIInChI=1S/C15H17ClN2O4/c1-21-12-5-4-10(9-13(12)22-2)8-11-14(19)18(7-3-6-16)15(20)17-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,20)/b11-8+
InChIKeyKFQHBCMXZPFGSL-DHZHZOJOSA-N
XLogP2.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 5426863
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 835219
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
(5Z)-3-ethyl-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5411340
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126226720
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5E)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126199339
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 5025593
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 1021341
(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 118050435
3-(8-chlorooctyl)-5-[(4-chlorophenyl)methylidene]imidazolidine-2,4-dione
CID 154063796
5-[(3-chloro-4-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 4654737

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione (CID 118050374) is (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione is COc1ccc(/C=C2/NC(=O)N(CCCCl)C2=O)cc1OC.
What is the InChIKey of (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is KFQHBCMXZPFGSL-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-21-12-5-4-10(9-13(12)22-2)8-11-14(19)18(7-3-6-16)15(20)17-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,20)/b11-8+.
What are the key properties of (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione?
(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 324.76 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 118050374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).