(2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal

C19H21F3N2O3 — CID 162437392

IUPAC(2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal
SMILESCCN(C)/C=C(F)\C=C(/C=O)N1CC(c2c(F)cc(OC)cc2F)CC1=O
InChIInChI=1S/C19H21F3N2O3/c1-4-23(2)10-13(20)6-14(11-25)24-9-12(5-18(24)26)19-16(21)7-15(27-3)8-17(19)22/h6-8,10-12H,4-5,9H2,1-3H3/b13-10+,14-6+
InChIKeyRVDKCVMAECHBST-KRDNBFTESA-N
MW382.38 g/mol
LogP3.13
Rot. Bonds7

About (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal

(2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal (PubChem CID 162437392) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal
PubChem CID162437392
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name(2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal
SMILESCCN(C)/C=C(F)\C=C(/C=O)N1CC(c2c(F)cc(OC)cc2F)CC1=O
InChIInChI=1S/C19H21F3N2O3/c1-4-23(2)10-13(20)6-14(11-25)24-9-12(5-18(24)26)19-16(21)7-15(27-3)8-17(19)22/h6-8,10-12H,4-5,9H2,1-3H3/b13-10+,14-6+
InChIKeyRVDKCVMAECHBST-KRDNBFTESA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal?
The IUPAC name of (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal (CID 162437392) is (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal?
The canonical SMILES for (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal is CCN(C)/C=C(F)\C=C(/C=O)N1CC(c2c(F)cc(OC)cc2F)CC1=O.
What is the InChIKey of (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal?
The InChIKey is RVDKCVMAECHBST-KRDNBFTESA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-4-23(2)10-13(20)6-14(11-25)24-9-12(5-18(24)26)19-16(21)7-15(27-3)8-17(19)22/h6-8,10-12H,4-5,9H2,1-3H3/b13-10+,14-6+.
What are the key properties of (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal?
(2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal has a molecular weight of 382.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-[ethyl(methyl)amino]-4-fluoropenta-2,4-dienal is sourced from PubChem (CID 162437392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).