[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate

C22H27NO6 — CID 15734519

IUPAC[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)OC(=O)NC(C)(C)c1cccc(C(=C)C)c1
InChIInChI=1S/C22H27NO6/c1-7-19(24)27-13-18(14-28-20(25)8-2)29-21(26)23-22(5,6)17-11-9-10-16(12-17)15(3)4/h7-12,18H,1-3,13-14H2,4-6H3,(H,23,26)
InChIKeyXKOPKFHXDAFBBC-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.51
Rot. Bonds10

About [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate

[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate (PubChem CID 15734519) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
PubChem CID15734519
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)OC(=O)NC(C)(C)c1cccc(C(=C)C)c1
InChIInChI=1S/C22H27NO6/c1-7-19(24)27-13-18(14-28-20(25)8-2)29-21(26)23-22(5,6)17-11-9-10-16(12-17)15(3)4/h7-12,18H,1-3,13-14H2,4-6H3,(H,23,26)
InChIKeyXKOPKFHXDAFBBC-UHFFFAOYSA-N
XLogP3.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597571
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-3-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139759670
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-4-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]butyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917556
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
2-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917557
cyclopropylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22966825
2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
CID 122597647
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
CID 154536141
6-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]hexyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917583
[3-methyl-5-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]pentyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917531
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
[2,2,4-trimethyl-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]pentyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 146400909

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate?
The IUPAC name of [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate (CID 15734519) is [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate?
The canonical SMILES for [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)OC(=O)NC(C)(C)c1cccc(C(=C)C)c1.
What is the InChIKey of [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate?
The InChIKey is XKOPKFHXDAFBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-7-19(24)27-13-18(14-28-20(25)8-2)29-21(26)23-22(5,6)17-11-9-10-16(12-17)15(3)4/h7-12,18H,1-3,13-14H2,4-6H3,(H,23,26).
What are the key properties of [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate?
[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate has a molecular weight of 401.46 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate is sourced from PubChem (CID 15734519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).