methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

C24H27NO4 — CID 19711382

IUPACmethyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(/C=C/C(=O)OC(C)(C)C)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H27NO4/c1-17(23(27)28-5)11-20-12-18(8-9-22(26)29-24(2,3)4)13-21(15-20)14-19-7-6-10-25-16-19/h6-13,15-16H,14H2,1-5H3/b9-8+,17-11+
InChIKeyFUWAKAIILHJNGQ-WRFVMNGSSA-N
MW393.48 g/mol
LogP4.60
Rot. Bonds6

About methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (PubChem CID 19711382) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
PubChem CID19711382
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(/C=C/C(=O)OC(C)(C)C)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H27NO4/c1-17(23(27)28-5)11-20-12-18(8-9-22(26)29-24(2,3)4)13-21(15-20)14-19-7-6-10-25-16-19/h6-13,15-16H,14H2,1-5H3/b9-8+,17-11+
InChIKeyFUWAKAIILHJNGQ-WRFVMNGSSA-N
XLogP4.60
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (CID 19711382) is methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is COC(=O)/C(C)=C/c1cc(/C=C/C(=O)OC(C)(C)C)cc(Cc2cccnc2)c1.
What is the InChIKey of methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is FUWAKAIILHJNGQ-WRFVMNGSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17(23(27)28-5)11-20-12-18(8-9-22(26)29-24(2,3)4)13-21(15-20)14-19-7-6-10-25-16-19/h6-13,15-16H,14H2,1-5H3/b9-8+,17-11+.
What are the key properties of methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 19711382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).