methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate

C21H15BrO3 — CID 102034723

IUPACmethyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C21H15BrO3/c1-24-21(23)19-12-17(14-6-9-15(22)10-7-14)20-16-5-3-2-4-13(16)8-11-18(20)25-19/h2-12,17H,1H3/t17-/m0/s1
InChIKeyJYQMZYCRZLYGHK-KRWDZBQOSA-N
MW395.25 g/mol
LogP5.18
Rot. Bonds2

About methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate

methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate (PubChem CID 102034723) has the molecular formula C21H15BrO3 and a molecular weight of 395.25 g/mol. Its IUPAC name is methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
PubChem CID102034723
Molecular FormulaC21H15BrO3
Molecular Weight395.25 g/mol
Exact Mass394.02
IUPAC Namemethyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C21H15BrO3/c1-24-21(23)19-12-17(14-6-9-15(22)10-7-14)20-16-5-3-2-4-13(16)8-11-18(20)25-19/h2-12,17H,1H3/t17-/m0/s1
InChIKeyJYQMZYCRZLYGHK-KRWDZBQOSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 98060627
methyl (13R,14S,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1315635
18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
CID 3884035
13-(4-bromophenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaene-10,11-dione
CID 122205322
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate
CID 100993605
(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 124767255
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 139078567
(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one
CID 100994273

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate?
The IUPAC name of methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate (CID 102034723) is methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate.
What is the SMILES notation for methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate?
The canonical SMILES for methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate is COC(=O)C1=C[C@@H](c2ccc(Br)cc2)c2c(ccc3ccccc23)O1.
What is the InChIKey of methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate?
The InChIKey is JYQMZYCRZLYGHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15BrO3/c1-24-21(23)19-12-17(14-6-9-15(22)10-7-14)20-16-5-3-2-4-13(16)8-11-18(20)25-19/h2-12,17H,1H3/t17-/m0/s1.
What are the key properties of methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate?
methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate is sourced from PubChem (CID 102034723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).