5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate

C24H23NO6 — CID 171768459

IUPAC5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
SMILES[C-]#[N+]c1ccc(-c2ccc(OC(=O)CCCC(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C24H23NO6/c1-17(2)24(28)30-16-15-29-22(26)5-4-6-23(27)31-21-13-9-19(10-14-21)18-7-11-20(25-3)12-8-18/h7-14H,1,4-6,15-16H2,2H3
InChIKeyDZWFWGBULFFEIL-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.64
Rot. Bonds10

About 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate

5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate (PubChem CID 171768459) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
PubChem CID171768459
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
SMILES[C-]#[N+]c1ccc(-c2ccc(OC(=O)CCCC(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C24H23NO6/c1-17(2)24(28)30-16-15-29-22(26)5-4-6-23(27)31-21-13-9-19(10-14-21)18-7-11-20(25-3)12-8-18/h7-14H,1,4-6,15-16H2,2H3
InChIKeyDZWFWGBULFFEIL-UHFFFAOYSA-N
XLogP4.64
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The IUPAC name of 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate (CID 171768459) is 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate.
What is the SMILES notation for 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The canonical SMILES for 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate is [C-]#[N+]c1ccc(-c2ccc(OC(=O)CCCC(=O)OCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The InChIKey is DZWFWGBULFFEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-17(2)24(28)30-16-15-29-22(26)5-4-6-23(27)31-21-13-9-19(10-14-21)18-7-11-20(25-3)12-8-18/h7-14H,1,4-6,15-16H2,2H3.
What are the key properties of 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate has a molecular weight of 421.45 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate is sourced from PubChem (CID 171768459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).