(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate

C18H17BrO4 — CID 53304384

IUPAC(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate
SMILESCC1(C)Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2CC1O
InChIInChI=1S/C18H17BrO4/c1-18(2)16(20)9-12-5-8-14(10-15(12)23-18)22-17(21)11-3-6-13(19)7-4-11/h3-8,10,16,20H,9H2,1-2H3
InChIKeyCMEPYQARTSTIIY-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.74
Rot. Bonds2

About (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate

(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate (PubChem CID 53304384) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate
PubChem CID53304384
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate
SMILESCC1(C)Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2CC1O
InChIInChI=1S/C18H17BrO4/c1-18(2)16(20)9-12-5-8-14(10-15(12)23-18)22-17(21)11-3-6-13(19)7-4-11/h3-8,10,16,20H,9H2,1-2H3
InChIKeyCMEPYQARTSTIIY-UHFFFAOYSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
CID 159395037
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
(6-bromonaphthalen-2-yl) 4-ethylbenzoate
CID 4038314
(4-bromophenyl) 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98151421
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate
CID 98337585
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)methanesulfonamide
CID 21257135
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
CID 2402597
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate?
The IUPAC name of (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate (CID 53304384) is (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate?
The canonical SMILES for (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate is CC1(C)Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2CC1O.
What is the InChIKey of (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate?
The InChIKey is CMEPYQARTSTIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-18(2)16(20)9-12-5-8-14(10-15(12)23-18)22-17(21)11-3-6-13(19)7-4-11/h3-8,10,16,20H,9H2,1-2H3.
What are the key properties of (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate?
(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate has a molecular weight of 377.23 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate is sourced from PubChem (CID 53304384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).