ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate

C21H20BrNO6 — CID 71764681

IUPACethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1Oc2ccccc2[C@@H](CC(=O)c2cccc(Br)c2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C21H20BrNO6/c1-2-28-20(25)12-19-21(23(26)27)16(15-8-3-4-9-18(15)29-19)11-17(24)13-6-5-7-14(22)10-13/h3-10,16,19,21H,2,11-12H2,1H3/t16-,19+,21+/m1/s1
InChIKeyRXYHXXJRCMSVNB-PBEJRMEISA-N
MW462.30 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 71764681) has the molecular formula C21H20BrNO6 and a molecular weight of 462.30 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID71764681
Molecular FormulaC21H20BrNO6
Molecular Weight462.30 g/mol
Exact Mass461.05
IUPAC Nameethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1Oc2ccccc2[C@@H](CC(=O)c2cccc(Br)c2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C21H20BrNO6/c1-2-28-20(25)12-19-21(23(26)27)16(15-8-3-4-9-18(15)29-19)11-17(24)13-6-5-7-14(22)10-13/h3-10,16,19,21H,2,11-12H2,1H3/t16-,19+,21+/m1/s1
InChIKeyRXYHXXJRCMSVNB-PBEJRMEISA-N
XLogP4.17
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764760
ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71523915
diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
CID 53495458
ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 102201824
ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479968
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479971
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide
CID 139040189
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate (CID 71764681) is ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)C[C@@H]1Oc2ccccc2[C@@H](CC(=O)c2cccc(Br)c2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is RXYHXXJRCMSVNB-PBEJRMEISA-N. The full InChI is InChI=1S/C21H20BrNO6/c1-2-28-20(25)12-19-21(23(26)27)16(15-8-3-4-9-18(15)29-19)11-17(24)13-6-5-7-14(22)10-13/h3-10,16,19,21H,2,11-12H2,1H3/t16-,19+,21+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 462.30 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 71764681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).