1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate

C19H21NO5 — CID 141151690

IUPAC1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)Cc1cc(CC(C)OC(=O)C=C)cc(N=C=O)c1
InChIInChI=1S/C19H21NO5/c1-5-18(22)24-13(3)7-15-9-16(11-17(10-15)20-12-21)8-14(4)25-19(23)6-2/h5-6,9-11,13-14H,1-2,7-8H2,3-4H3
InChIKeyJNOGJKSEYHOVTK-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.97
Rot. Bonds9

About 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate

1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate (PubChem CID 141151690) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate
PubChem CID141151690
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)Cc1cc(CC(C)OC(=O)C=C)cc(N=C=O)c1
InChIInChI=1S/C19H21NO5/c1-5-18(22)24-13(3)7-15-9-16(11-17(10-15)20-12-21)8-14(4)25-19(23)6-2/h5-6,9-11,13-14H,1-2,7-8H2,3-4H3
InChIKeyJNOGJKSEYHOVTK-UHFFFAOYSA-N
XLogP2.97
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174749598
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708
4-prop-2-enoyloxypentanoic acid
CID 87568780
sodium 4-oxobutan-2-yl prop-2-enoate
CID 161109002
5-methylhexan-2-yl prop-2-enoate
CID 151222941
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525

Frequently Asked Questions

What is the IUPAC name of 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate (CID 141151690) is 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)Cc1cc(CC(C)OC(=O)C=C)cc(N=C=O)c1.
What is the InChIKey of 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate?
The InChIKey is JNOGJKSEYHOVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-5-18(22)24-13(3)7-15-9-16(11-17(10-15)20-12-21)8-14(4)25-19(23)6-2/h5-6,9-11,13-14H,1-2,7-8H2,3-4H3.
What are the key properties of 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate?
1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate has a molecular weight of 343.38 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate is sourced from PubChem (CID 141151690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).