decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate

C26H35NO4 — CID 58271608

IUPACdecyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESC=CCC1CC(=O)N(c2ccc(C=CC(=O)OCCCCCCCCCC)cc2)C1=O
InChIInChI=1S/C26H35NO4/c1-3-5-6-7-8-9-10-11-19-31-25(29)18-15-21-13-16-23(17-14-21)27-24(28)20-22(12-4-2)26(27)30/h4,13-18,22H,2-3,5-12,19-20H2,1H3
InChIKeyVDPTWKKPZZAXLO-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.84
Rot. Bonds14

About decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate

decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 58271608) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namedecyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID58271608
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namedecyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESC=CCC1CC(=O)N(c2ccc(C=CC(=O)OCCCCCCCCCC)cc2)C1=O
InChIInChI=1S/C26H35NO4/c1-3-5-6-7-8-9-10-11-19-31-25(29)18-15-21-13-16-23(17-14-21)27-24(28)20-22(12-4-2)26(27)30/h4,13-18,22H,2-3,5-12,19-20H2,1H3
InChIKeyVDPTWKKPZZAXLO-UHFFFAOYSA-N
XLogP5.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 143886066
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
2-[4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-octylacetamide
CID 166462604
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126

Frequently Asked Questions

What is the IUPAC name of decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate (CID 58271608) is decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate is C=CCC1CC(=O)N(c2ccc(C=CC(=O)OCCCCCCCCCC)cc2)C1=O.
What is the InChIKey of decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is VDPTWKKPZZAXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-3-5-6-7-8-9-10-11-19-31-25(29)18-15-21-13-16-23(17-14-21)27-24(28)20-22(12-4-2)26(27)30/h4,13-18,22H,2-3,5-12,19-20H2,1H3.
What are the key properties of decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate?
decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 425.57 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-[4-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 58271608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).