6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one

C22H21BrO4 — CID 138374025

IUPAC6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
SMILESCOc1ccc(C(=O)CC2c3cc(Br)ccc3OC(=O)C23CCCC3)cc1
InChIInChI=1S/C22H21BrO4/c1-26-16-7-4-14(5-8-16)19(24)13-18-17-12-15(23)6-9-20(17)27-21(25)22(18)10-2-3-11-22/h4-9,12,18H,2-3,10-11,13H2,1H3
InChIKeyNCEYVXAAHGSQEV-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.29
Rot. Bonds4

About 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one

6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one (PubChem CID 138374025) has the molecular formula C22H21BrO4 and a molecular weight of 429.31 g/mol. Its IUPAC name is 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
PubChem CID138374025
Molecular FormulaC22H21BrO4
Molecular Weight429.31 g/mol
Exact Mass428.06
IUPAC Name6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
SMILESCOc1ccc(C(=O)CC2c3cc(Br)ccc3OC(=O)C23CCCC3)cc1
InChIInChI=1S/C22H21BrO4/c1-26-16-7-4-14(5-8-16)19(24)13-18-17-12-15(23)6-9-20(17)27-21(25)22(18)10-2-3-11-22/h4-9,12,18H,2-3,10-11,13H2,1H3
InChIKeyNCEYVXAAHGSQEV-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
The IUPAC name of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one (CID 138374025) is 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
The canonical SMILES for 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one is COc1ccc(C(=O)CC2c3cc(Br)ccc3OC(=O)C23CCCC3)cc1.
What is the InChIKey of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
The InChIKey is NCEYVXAAHGSQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO4/c1-26-16-7-4-14(5-8-16)19(24)13-18-17-12-15(23)6-9-20(17)27-21(25)22(18)10-2-3-11-22/h4-9,12,18H,2-3,10-11,13H2,1H3.
What are the key properties of 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one?
6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one has a molecular weight of 429.31 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 138374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).