methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate

C22H28N2O4 — CID 90712188

IUPACmethyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate
SMILESCOC(=O)c1cc(N(C)C)cc(C)c1-c1c(C)cc(N(C)C)cc1C=C=O.O
InChIInChI=1S/C22H26N2O3.H2O/c1-14-10-17(23(3)4)12-16(8-9-25)20(14)21-15(2)11-18(24(5)6)13-19(21)22(26)27-7;/h8,10-13H,1-7H3;1H2
InChIKeyKYKAKPQNZJDWQS-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.91
Rot. Bonds5

About methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate

methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate (PubChem CID 90712188) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate.

Molecular Properties

Compound Namemethyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate
PubChem CID90712188
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate
SMILESCOC(=O)c1cc(N(C)C)cc(C)c1-c1c(C)cc(N(C)C)cc1C=C=O.O
InChIInChI=1S/C22H26N2O3.H2O/c1-14-10-17(23(3)4)12-16(8-9-25)20(14)21-15(2)11-18(24(5)6)13-19(21)22(26)27-7;/h8,10-13H,1-7H3;1H2
InChIKeyKYKAKPQNZJDWQS-UHFFFAOYSA-N
XLogP2.91
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate?
The IUPAC name of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate (CID 90712188) is methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate.
What is the SMILES notation for methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate?
The canonical SMILES for methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate is COC(=O)c1cc(N(C)C)cc(C)c1-c1c(C)cc(N(C)C)cc1C=C=O.O.
What is the InChIKey of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate?
The InChIKey is KYKAKPQNZJDWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.H2O/c1-14-10-17(23(3)4)12-16(8-9-25)20(14)21-15(2)11-18(24(5)6)13-19(21)22(26)27-7;/h8,10-13H,1-7H3;1H2.
What are the key properties of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate?
methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate has a molecular weight of 384.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate is sourced from PubChem (CID 90712188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).