3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

C16H16F2O4 — CID 70288999

IUPAC3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C16H16F2O4/c1-11(2)16(20)22-7-3-6-21-15(19)5-4-12-8-13(17)10-14(18)9-12/h4-5,8-10H,1,3,6-7H2,2H3/b5-4+
InChIKeyWRZSJFRDHIZTIK-SNAWJCMRSA-N
MW310.30 g/mol
LogP3.03
Rot. Bonds7

About 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate (PubChem CID 70288999) has the molecular formula C16H16F2O4 and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
PubChem CID70288999
Molecular FormulaC16H16F2O4
Molecular Weight310.30 g/mol
Exact Mass310.10
IUPAC Name3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C16H16F2O4/c1-11(2)16(20)22-7-3-6-21-15(19)5-4-12-8-13(17)10-14(18)9-12/h4-5,8-10H,1,3,6-7H2,2H3/b5-4+
InChIKeyWRZSJFRDHIZTIK-SNAWJCMRSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enoyloxypropyl (E)-3-(3,5-difluorophenyl)prop-2-enoate
CID 70288420
3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70289530
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70289071
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate (CID 70288999) is 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)/C=C/c1cc(F)cc(F)c1.
What is the InChIKey of 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is WRZSJFRDHIZTIK-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16F2O4/c1-11(2)16(20)22-7-3-6-21-15(19)5-4-12-8-13(17)10-14(18)9-12/h4-5,8-10H,1,3,6-7H2,2H3/b5-4+.
What are the key properties of 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 310.30 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 70288999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).