phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate

C28H23BrO6 — CID 175077119

IUPACphenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOc1cc2c(c(O)c1C(=O)C=Cc1ccc(C(=O)Oc3ccccc3)cc1Br)C=CC(C)(C)O2
InChIInChI=1S/C28H23BrO6/c1-28(2)14-13-20-23(35-28)16-24(33-3)25(26(20)31)22(30)12-11-17-9-10-18(15-21(17)29)27(32)34-19-7-5-4-6-8-19/h4-16,31H,1-3H3
InChIKeySHQIYWYEZHRUBE-UHFFFAOYSA-N
MW535.39 g/mol
LogP6.46
Rot. Bonds6

About phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate

phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 175077119) has the molecular formula C28H23BrO6 and a molecular weight of 535.39 g/mol. Its IUPAC name is phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namephenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID175077119
Molecular FormulaC28H23BrO6
Molecular Weight535.39 g/mol
Exact Mass534.07
IUPAC Namephenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOc1cc2c(c(O)c1C(=O)C=Cc1ccc(C(=O)Oc3ccccc3)cc1Br)C=CC(C)(C)O2
InChIInChI=1S/C28H23BrO6/c1-28(2)14-13-20-23(35-28)16-24(33-3)25(26(20)31)22(30)12-11-17-9-10-18(15-21(17)29)27(32)34-19-7-5-4-6-8-19/h4-16,31H,1-3H3
InChIKeySHQIYWYEZHRUBE-UHFFFAOYSA-N
XLogP6.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
CID 175077118
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
CID 42607597
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one
CID 123501962
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163103545
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318

Frequently Asked Questions

What is the IUPAC name of phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate (CID 175077119) is phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate is COc1cc2c(c(O)c1C(=O)C=Cc1ccc(C(=O)Oc3ccccc3)cc1Br)C=CC(C)(C)O2.
What is the InChIKey of phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is SHQIYWYEZHRUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrO6/c1-28(2)14-13-20-23(35-28)16-24(33-3)25(26(20)31)22(30)12-11-17-9-10-18(15-21(17)29)27(32)34-19-7-5-4-6-8-19/h4-16,31H,1-3H3.
What are the key properties of phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 535.39 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 175077119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).