[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C31H29F3O3 — CID 102265301

IUPAC[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCOc1ccc(C#Cc2ccc(OC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H29F3O3/c1-2-3-4-5-6-23-36-28-18-11-24(12-19-28)7-8-25-13-20-29(21-14-25)37-30(35)22-15-26-9-16-27(17-10-26)31(32,33)34/h9-22H,2-6,23H2,1H3/b22-15+
InChIKeyPCSQOPTVPQHKQV-PXLXIMEGSA-N
MW506.56 g/mol
LogP8.07
Rot. Bonds10

About [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 102265301) has the molecular formula C31H29F3O3 and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID102265301
Molecular FormulaC31H29F3O3
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCCCCOc1ccc(C#Cc2ccc(OC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H29F3O3/c1-2-3-4-5-6-23-36-28-18-11-24(12-19-28)7-8-25-13-20-29(21-14-25)37-30(35)22-15-26-9-16-27(17-10-26)31(32,33)34/h9-22H,2-6,23H2,1H3/b22-15+
InChIKeyPCSQOPTVPQHKQV-PXLXIMEGSA-N
XLogP8.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 102265301) is [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CCCCCCCOc1ccc(C#Cc2ccc(OC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PCSQOPTVPQHKQV-PXLXIMEGSA-N. The full InChI is InChI=1S/C31H29F3O3/c1-2-3-4-5-6-23-36-28-18-11-24(12-19-28)7-8-25-13-20-29(21-14-25)37-30(35)22-15-26-9-16-27(17-10-26)31(32,33)34/h9-22H,2-6,23H2,1H3/b22-15+.
What are the key properties of [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 506.56 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 102265301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).