(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate

C21H23BrO2 — CID 6278165

IUPAC(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCCCCCCc1ccc(OC(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrO2/c1-2-3-4-5-6-17-9-14-20(15-10-17)24-21(23)16-11-18-7-12-19(22)13-8-18/h7-16H,2-6H2,1H3/b16-11+
InChIKeyYEHAGFAGEFLRER-LFIBNONCSA-N
MW387.32 g/mol
LogP6.19
Rot. Bonds8

About (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate

(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 6278165) has the molecular formula C21H23BrO2 and a molecular weight of 387.32 g/mol. Its IUPAC name is (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID6278165
Molecular FormulaC21H23BrO2
Molecular Weight387.32 g/mol
Exact Mass386.09
IUPAC Name(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCCCCCCc1ccc(OC(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrO2/c1-2-3-4-5-6-17-9-14-20(15-10-17)24-21(23)16-11-18-7-12-19(22)13-8-18/h7-16H,2-6H2,1H3/b16-11+
InChIKeyYEHAGFAGEFLRER-LFIBNONCSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
CID 54185324
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 23547581
3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
CID 70379258
[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate
CID 6376988

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate (CID 6278165) is (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate is CCCCCCc1ccc(OC(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is YEHAGFAGEFLRER-LFIBNONCSA-N. The full InChI is InChI=1S/C21H23BrO2/c1-2-3-4-5-6-17-9-14-20(15-10-17)24-21(23)16-11-18-7-12-19(22)13-8-18/h7-16H,2-6H2,1H3/b16-11+.
What are the key properties of (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate?
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 387.32 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 6278165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).