[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate

C24H16BrClO4 — CID 110274423

IUPAC[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
SMILESCc1oc2cc(OC(=O)C(Cl)c3ccccc3)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H16BrClO4/c1-14-21(15-7-9-17(25)10-8-15)23(27)19-12-11-18(13-20(19)29-14)30-24(28)22(26)16-5-3-2-4-6-16/h2-13,22H,1H3
InChIKeyDPWKBLPMZNBXEO-UHFFFAOYSA-N
MW483.75 g/mol
LogP6.42
Rot. Bonds4

About [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate

[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate (PubChem CID 110274423) has the molecular formula C24H16BrClO4 and a molecular weight of 483.75 g/mol. Its IUPAC name is [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
PubChem CID110274423
Molecular FormulaC24H16BrClO4
Molecular Weight483.75 g/mol
Exact Mass481.99
IUPAC Name[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
SMILESCc1oc2cc(OC(=O)C(Cl)c3ccccc3)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H16BrClO4/c1-14-21(15-7-9-17(25)10-8-15)23(27)19-12-11-18(13-20(19)29-14)30-24(28)22(26)16-5-3-2-4-6-16/h2-13,22H,1H3
InChIKeyDPWKBLPMZNBXEO-UHFFFAOYSA-N
XLogP6.42
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274429
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274110
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one
CID 4627336
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
(2-methyl-4-oxo-3-phenylchromen-7-yl) N-(3,4-dichlorophenyl)carbamate
CID 3970988

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate (CID 110274423) is [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate is Cc1oc2cc(OC(=O)C(Cl)c3ccccc3)ccc2c(=O)c1-c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
The InChIKey is DPWKBLPMZNBXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClO4/c1-14-21(15-7-9-17(25)10-8-15)23(27)19-12-11-18(13-20(19)29-14)30-24(28)22(26)16-5-3-2-4-6-16/h2-13,22H,1H3.
What are the key properties of [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate has a molecular weight of 483.75 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).