5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C18H15BrO3 — CID 7314658

IUPAC5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIInChI=1S/C18H15BrO3/c1-2-12-3-5-13(6-4-12)7-9-16(20)15-11-14(19)8-10-17(21)18(15)22/h3-11H,2H2,1H3,(H,21,22)/b9-7+
InChIKeyPOFGZJDRQAJRPB-VQHVLOKHSA-N
MW359.22 g/mol
LogP3.97
Rot. Bonds4

About 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 7314658) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID7314658
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Name5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIInChI=1S/C18H15BrO3/c1-2-12-3-5-13(6-4-12)7-9-16(20)15-11-14(19)8-10-17(21)18(15)22/h3-11H,2H2,1H3,(H,21,22)/b9-7+
InChIKeyPOFGZJDRQAJRPB-VQHVLOKHSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 78574913
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 24824993
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 7314658) is 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is CCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1.
What is the InChIKey of 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is POFGZJDRQAJRPB-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15BrO3/c1-2-12-3-5-13(6-4-12)7-9-16(20)15-11-14(19)8-10-17(21)18(15)22/h3-11H,2H2,1H3,(H,21,22)/b9-7+.
What are the key properties of 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 359.22 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 7314658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).