(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate

C16H13BrO3 — CID 175019991

IUPAC(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(Br)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H13BrO3/c1-2-14(18)20-16(17)10-8-13(9-11-16)15(19)12-6-4-3-5-7-12/h2-10H,1,11H2
InChIKeyMONRFNUSKMHEQM-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.58
Rot. Bonds4

About (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate

(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate (PubChem CID 175019991) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
PubChem CID175019991
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(Br)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H13BrO3/c1-2-14(18)20-16(17)10-8-13(9-11-16)15(19)12-6-4-3-5-7-12/h2-10H,1,11H2
InChIKeyMONRFNUSKMHEQM-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 139729428
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate?
The IUPAC name of (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate (CID 175019991) is (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate.
What is the SMILES notation for (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate?
The canonical SMILES for (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate is C=CC(=O)OC1(Br)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate?
The InChIKey is MONRFNUSKMHEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-2-14(18)20-16(17)10-8-13(9-11-16)15(19)12-6-4-3-5-7-12/h2-10H,1,11H2.
What are the key properties of (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate?
(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate has a molecular weight of 333.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate is sourced from PubChem (CID 175019991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).