(2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

C23H24N2O4 — CID 153212861

IUPAC(2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESCOC1=CC(OC(=O)/C=C\c2ccc(Cn3ccnc3)cc2)=C(C(C)=O)CC1C
InChIInChI=1S/C23H24N2O4/c1-16-12-20(17(2)26)22(13-21(16)28-3)29-23(27)9-8-18-4-6-19(7-5-18)14-25-11-10-24-15-25/h4-11,13,15-16H,12,14H2,1-3H3/b9-8-
InChIKeyWMDHGZHBCUCOAK-HJWRWDBZSA-N
MW392.46 g/mol
LogP3.90
Rot. Bonds7

About (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

(2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate (PubChem CID 153212861) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
PubChem CID153212861
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESCOC1=CC(OC(=O)/C=C\c2ccc(Cn3ccnc3)cc2)=C(C(C)=O)CC1C
InChIInChI=1S/C23H24N2O4/c1-16-12-20(17(2)26)22(13-21(16)28-3)29-23(27)9-8-18-4-6-19(7-5-18)14-25-11-10-24-15-25/h4-11,13,15-16H,12,14H2,1-3H3/b9-8-
InChIKeyWMDHGZHBCUCOAK-HJWRWDBZSA-N
XLogP3.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate
CID 54421856
(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
CID 70049349
(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride
CID 162210318
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride
CID 158955230
deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride
CID 160834033
(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide
CID 171685144
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide
CID 86977849
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate (CID 153212861) is (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate is COC1=CC(OC(=O)/C=C\c2ccc(Cn3ccnc3)cc2)=C(C(C)=O)CC1C.
What is the InChIKey of (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is WMDHGZHBCUCOAK-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16-12-20(17(2)26)22(13-21(16)28-3)29-23(27)9-8-18-4-6-19(7-5-18)14-25-11-10-24-15-25/h4-11,13,15-16H,12,14H2,1-3H3/b9-8-.
What are the key properties of (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
(2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 392.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methoxy-4-methylcyclohexa-1,5-dien-1-yl) (Z)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 153212861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).