3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate

C29H35NO6 — CID 59935357

IUPAC3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCN(c1ccc(CCCOC(=O)C(=C)C)cc1)c1ccc(CCCOC2COC2)cc1
InChIInChI=1S/C29H35NO6/c1-4-28(31)36-21-30(25-13-9-23(10-14-25)7-5-17-34-27-19-33-20-27)26-15-11-24(12-16-26)8-6-18-35-29(32)22(2)3/h4,9-16,27H,1-2,5-8,17-21H2,3H3
InChIKeyPEUCHFYOPJIVDF-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.91
Rot. Bonds15

About 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate

3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 59935357) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate
PubChem CID59935357
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCN(c1ccc(CCCOC(=O)C(=C)C)cc1)c1ccc(CCCOC2COC2)cc1
InChIInChI=1S/C29H35NO6/c1-4-28(31)36-21-30(25-13-9-23(10-14-25)7-5-17-34-27-19-33-20-27)26-15-11-24(12-16-26)8-6-18-35-29(32)22(2)3/h4,9-16,27H,1-2,5-8,17-21H2,3H3
InChIKeyPEUCHFYOPJIVDF-UHFFFAOYSA-N
XLogP4.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
CID 175978198
CID 175978198
3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 142602377
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate (CID 59935357) is 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate is C=CC(=O)OCN(c1ccc(CCCOC(=O)C(=C)C)cc1)c1ccc(CCCOC2COC2)cc1.
What is the InChIKey of 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is PEUCHFYOPJIVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-4-28(31)36-21-30(25-13-9-23(10-14-25)7-5-17-34-27-19-33-20-27)26-15-11-24(12-16-26)8-6-18-35-29(32)22(2)3/h4,9-16,27H,1-2,5-8,17-21H2,3H3.
What are the key properties of 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate?
3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 493.60 g/mol, XLogP of 4.91, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 59935357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).