ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate

C29H38FN3O3 — CID 166805223

IUPACethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate
SMILESC=C(/C=C1/N=C(C(=O)N(C)C(C)CCCC)C=C(CC)N1C)c1cccc(/C=C/C(=O)OCC)c1F
InChIInChI=1S/C29H38FN3O3/c1-8-11-13-21(5)32(6)29(35)25-19-23(9-2)33(7)26(31-25)18-20(4)24-15-12-14-22(28(24)30)16-17-27(34)36-10-3/h12,14-19,21H,4,8-11,13H2,1-3,5-7H3/b17-16+,26-18-
InChIKeyGRNQXIBEZVTBHO-WQEYKGBFSA-N
MW495.64 g/mol
LogP5.97
Rot. Bonds11

About ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate

ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate (PubChem CID 166805223) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate
PubChem CID166805223
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Nameethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate
SMILESC=C(/C=C1/N=C(C(=O)N(C)C(C)CCCC)C=C(CC)N1C)c1cccc(/C=C/C(=O)OCC)c1F
InChIInChI=1S/C29H38FN3O3/c1-8-11-13-21(5)32(6)29(35)25-19-23(9-2)33(7)26(31-25)18-20(4)24-15-12-14-22(28(24)30)16-17-27(34)36-10-3/h12,14-19,21H,4,8-11,13H2,1-3,5-7H3/b17-16+,26-18-
InChIKeyGRNQXIBEZVTBHO-WQEYKGBFSA-N
XLogP5.97
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate (CID 166805223) is ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate is C=C(/C=C1/N=C(C(=O)N(C)C(C)CCCC)C=C(CC)N1C)c1cccc(/C=C/C(=O)OCC)c1F.
What is the InChIKey of ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate?
The InChIKey is GRNQXIBEZVTBHO-WQEYKGBFSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-8-11-13-21(5)32(6)29(35)25-19-23(9-2)33(7)26(31-25)18-20(4)24-15-12-14-22(28(24)30)16-17-27(34)36-10-3/h12,14-19,21H,4,8-11,13H2,1-3,5-7H3/b17-16+,26-18-.
What are the key properties of ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate has a molecular weight of 495.64 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 166805223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).