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

C28H23BrO6 — CID 175077118

IUPACphenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccc(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/b12-11+
InChIKeySHQIYWYEZHRUBE-VAWYXSNFSA-N
MW535.39 g/mol
LogP6.46
Rot. Bonds6

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

phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 175077118) has the molecular formula C28H23BrO6 and a molecular weight of 535.39 g/mol. Its IUPAC name is phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namephenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID175077118
Molecular FormulaC28H23BrO6
Molecular Weight535.39 g/mol
Exact Mass534.07
IUPAC Namephenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccc(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/b12-11+
InChIKeySHQIYWYEZHRUBE-VAWYXSNFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate (CID 175077118) is phenyl 3-bromo-4-[(E)-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-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate is COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(C(=O)Oc3ccccc3)cc1Br)C=CC(C)(C)O2.
What is the InChIKey of phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is SHQIYWYEZHRUBE-VAWYXSNFSA-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/b12-11+.
What are the key properties of phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate?
phenyl 3-bromo-4-[(E)-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-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 175077118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).