2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate

C31H37NO11 — CID 118331643

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COc1ccccc1)COc1ccc(C(=O)OCCOCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C31H37NO11/c1-22(2)28(33)38-15-14-32-31(36)43-27(20-41-25-8-6-5-7-9-25)21-42-26-12-10-24(11-13-26)30(35)40-19-17-37-16-18-39-29(34)23(3)4/h5-13,27H,1,3,14-21H2,2,4H3,(H,32,36)
InChIKeyXFUPVCYPXGVEMA-UHFFFAOYSA-N
MW599.63 g/mol
LogP3.65
Rot. Bonds19

About 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate

2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate (PubChem CID 118331643) has the molecular formula C31H37NO11 and a molecular weight of 599.63 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
PubChem CID118331643
Molecular FormulaC31H37NO11
Molecular Weight599.63 g/mol
Exact Mass599.24
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COc1ccccc1)COc1ccc(C(=O)OCCOCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C31H37NO11/c1-22(2)28(33)38-15-14-32-31(36)43-27(20-41-25-8-6-5-7-9-25)21-42-26-12-10-24(11-13-26)30(35)40-19-17-37-16-18-39-29(34)23(3)4/h5-13,27H,1,3,14-21H2,2,4H3,(H,32,36)
InChIKeyXFUPVCYPXGVEMA-UHFFFAOYSA-N
XLogP3.65
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 139317328
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155718950
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123694545
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate;bis(2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate);2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
CID 157166319
2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
CID 58004905
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate (CID 118331643) is 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate is C=C(C)C(=O)OCCNC(=O)OC(COc1ccccc1)COc1ccc(C(=O)OCCOCCOC(=O)C(=C)C)cc1.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate?
The InChIKey is XFUPVCYPXGVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO11/c1-22(2)28(33)38-15-14-32-31(36)43-27(20-41-25-8-6-5-7-9-25)21-42-26-12-10-24(11-13-26)30(35)40-19-17-37-16-18-39-29(34)23(3)4/h5-13,27H,1,3,14-21H2,2,4H3,(H,32,36).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate?
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate has a molecular weight of 599.63 g/mol, XLogP of 3.65, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate is sourced from PubChem (CID 118331643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).