[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate

C23H17BrO3 — CID 6267484

IUPAC[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H17BrO3/c1-16-2-4-17(5-3-16)6-15-22(25)18-9-13-21(14-10-18)27-23(26)19-7-11-20(24)12-8-19/h2-15H,1H3/b15-6+
InChIKeySOWGGFMFIPSYMU-GIDUJCDVSA-N
MW421.29 g/mol
LogP5.87
Rot. Bonds5

About [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate

[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate (PubChem CID 6267484) has the molecular formula C23H17BrO3 and a molecular weight of 421.29 g/mol. Its IUPAC name is [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
PubChem CID6267484
Molecular FormulaC23H17BrO3
Molecular Weight421.29 g/mol
Exact Mass420.04
IUPAC Name[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H17BrO3/c1-16-2-4-17(5-3-16)6-15-22(25)18-9-13-21(14-10-18)27-23(26)19-7-11-20(24)12-8-19/h2-15H,1H3/b15-6+
InChIKeySOWGGFMFIPSYMU-GIDUJCDVSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 7285122
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate (CID 6267484) is [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate is Cc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
The InChIKey is SOWGGFMFIPSYMU-GIDUJCDVSA-N. The full InChI is InChI=1S/C23H17BrO3/c1-16-2-4-17(5-3-16)6-15-22(25)18-9-13-21(14-10-18)27-23(26)19-7-11-20(24)12-8-19/h2-15H,1H3/b15-6+.
What are the key properties of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate has a molecular weight of 421.29 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6267484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).