2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C18H21NO4 — CID 657715

IUPAC2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(NC=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H21NO4/c1-18(2)10-15(21)17(16(22)11-18)14(20)8-9-19-12-4-6-13(23-3)7-5-12/h4-9,17,19H,10-11H2,1-3H3
InChIKeyONYURAQVODVJSU-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.76
Rot. Bonds5

About 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 657715) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID657715
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(NC=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H21NO4/c1-18(2)10-15(21)17(16(22)11-18)14(20)8-9-19-12-4-6-13(23-3)7-5-12/h4-9,17,19H,10-11H2,1-3H3
InChIKeyONYURAQVODVJSU-UHFFFAOYSA-N
XLogP2.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

2-[(Z)-3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5389023
2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4592912
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
CID 101356177
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
N-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-4a,6,8,8a-tetrahydro-1H-quinoline-3-carboxamide
CID 101347881
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 657715) is 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(NC=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ONYURAQVODVJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2)10-15(21)17(16(22)11-18)14(20)8-9-19-12-4-6-13(23-3)7-5-12/h4-9,17,19H,10-11H2,1-3H3.
What are the key properties of 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 657715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).