(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one

C20H23NO3 — CID 163731159

IUPAC(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)/C=C/C2=CC=NCC2C)c(O)c1
InChIInChI=1S/C20H23NO3/c1-14(2)9-11-24-17-5-6-18(20(23)12-17)19(22)7-4-16-8-10-21-13-15(16)3/h4-10,12,15,23H,11,13H2,1-3H3/b7-4+
InChIKeyKZQSELNSUKNKQN-QPJJXVBHSA-N
MW325.41 g/mol
LogP4.12
Rot. Bonds6

About (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one (PubChem CID 163731159) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one
PubChem CID163731159
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)/C=C/C2=CC=NCC2C)c(O)c1
InChIInChI=1S/C20H23NO3/c1-14(2)9-11-24-17-5-6-18(20(23)12-17)19(22)7-4-16-8-10-21-13-15(16)3/h4-10,12,15,23H,11,13H2,1-3H3/b7-4+
InChIKeyKZQSELNSUKNKQN-QPJJXVBHSA-N
XLogP4.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
(E)-3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 57391893
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738422
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one (CID 163731159) is (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one is CC(C)=CCOc1ccc(C(=O)/C=C/C2=CC=NCC2C)c(O)c1.
What is the InChIKey of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one?
The InChIKey is KZQSELNSUKNKQN-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(2)9-11-24-17-5-6-18(20(23)12-17)19(22)7-4-16-8-10-21-13-15(16)3/h4-10,12,15,23H,11,13H2,1-3H3/b7-4+.
What are the key properties of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one has a molecular weight of 325.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 163731159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).