3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one

C22H27NO5 — CID 169018338

IUPAC3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
SMILESCOCOc1c(C)c(O)c(C(=O)C=Cc2ccc(N(C)C)cc2)c(OC)c1C
InChIInChI=1S/C22H27NO5/c1-14-20(25)19(22(27-6)15(2)21(14)28-13-26-5)18(24)12-9-16-7-10-17(11-8-16)23(3)4/h7-12,25H,13H2,1-6H3
InChIKeyFCZVRFVQSSWSMU-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.96
Rot. Bonds8

About 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one

3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one (PubChem CID 169018338) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
PubChem CID169018338
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
SMILESCOCOc1c(C)c(O)c(C(=O)C=Cc2ccc(N(C)C)cc2)c(OC)c1C
InChIInChI=1S/C22H27NO5/c1-14-20(25)19(22(27-6)15(2)21(14)28-13-26-5)18(24)12-9-16-7-10-17(11-8-16)23(3)4/h7-12,25H,13H2,1-6H3
InChIKeyFCZVRFVQSSWSMU-UHFFFAOYSA-N
XLogP3.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one (CID 169018338) is 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one is COCOc1c(C)c(O)c(C(=O)C=Cc2ccc(N(C)C)cc2)c(OC)c1C.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one?
The InChIKey is FCZVRFVQSSWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-14-20(25)19(22(27-6)15(2)21(14)28-13-26-5)18(24)12-9-16-7-10-17(11-8-16)23(3)4/h7-12,25H,13H2,1-6H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one has a molecular weight of 385.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one is sourced from PubChem (CID 169018338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).