2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid

C25H23NO4 — CID 139680861

IUPAC2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid
SMILESCC(=Cc1ccc(Cc2cccnc2C2=C(C)C(=O)C(C)=C(C)C2=O)cc1)C(=O)O
InChIInChI=1S/C25H23NO4/c1-14(25(29)30)12-18-7-9-19(10-8-18)13-20-6-5-11-26-22(20)21-17(4)23(27)15(2)16(3)24(21)28/h5-12H,13H2,1-4H3,(H,29,30)
InChIKeyUJQVDOUSQJSHMO-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.42
Rot. Bonds5

About 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid

2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid (PubChem CID 139680861) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid
PubChem CID139680861
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid
SMILESCC(=Cc1ccc(Cc2cccnc2C2=C(C)C(=O)C(C)=C(C)C2=O)cc1)C(=O)O
InChIInChI=1S/C25H23NO4/c1-14(25(29)30)12-18-7-9-19(10-8-18)13-20-6-5-11-26-22(20)21-17(4)23(27)15(2)16(3)24(21)28/h5-12H,13H2,1-4H3,(H,29,30)
InChIKeyUJQVDOUSQJSHMO-UHFFFAOYSA-N
XLogP4.42
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid (CID 139680861) is 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid is CC(=Cc1ccc(Cc2cccnc2C2=C(C)C(=O)C(C)=C(C)C2=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is UJQVDOUSQJSHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-14(25(29)30)12-18-7-9-19(10-8-18)13-20-6-5-11-26-22(20)21-17(4)23(27)15(2)16(3)24(21)28/h5-12H,13H2,1-4H3,(H,29,30).
What are the key properties of 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid?
2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139680861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).