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

C23H17BrO4 — CID 6124458

IUPAC[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILESCOc1cccc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)c1
InChIInChI=1S/C23H17BrO4/c1-27-19-6-4-5-16(15-19)9-14-22(25)17-10-12-18(13-11-17)28-23(26)20-7-2-3-8-21(20)24/h2-15H,1H3/b14-9+
InChIKeyNDVRHNRJBOFTKH-NTEUORMPSA-N
MW437.29 g/mol
LogP5.57
Rot. Bonds6

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

[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate (PubChem CID 6124458) has the molecular formula C23H17BrO4 and a molecular weight of 437.29 g/mol. Its IUPAC name is [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
PubChem CID6124458
Molecular FormulaC23H17BrO4
Molecular Weight437.29 g/mol
Exact Mass436.03
IUPAC Name[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILESCOc1cccc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)c1
InChIInChI=1S/C23H17BrO4/c1-27-19-6-4-5-16(15-19)9-14-22(25)17-10-12-18(13-11-17)28-23(26)20-7-2-3-8-21(20)24/h2-15H,1H3/b14-9+
InChIKeyNDVRHNRJBOFTKH-NTEUORMPSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate (CID 6124458) is [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate is COc1cccc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)c1.
What is the InChIKey of [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The InChIKey is NDVRHNRJBOFTKH-NTEUORMPSA-N. The full InChI is InChI=1S/C23H17BrO4/c1-27-19-6-4-5-16(15-19)9-14-22(25)17-10-12-18(13-11-17)28-23(26)20-7-2-3-8-21(20)24/h2-15H,1H3/b14-9+.
What are the key properties of [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate has a molecular weight of 437.29 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6124458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).