methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate

C24H27BrO4 — CID 118906360

IUPACmethyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(Br)cc1)C(OC)O2)C1CC1
InChIInChI=1S/C24H27BrO4/c1-14(23(26)27-2)22(16-4-5-16)17-8-11-21-18(12-17)13-20(24(28-3)29-21)15-6-9-19(25)10-7-15/h6-12,14,16,20,22,24H,4-5,13H2,1-3H3/t14-,20?,22-,24?/m0/s1
InChIKeyVASFLQYHKGNMBD-HTJCUCFFSA-N
MW459.38 g/mol
LogP5.44
Rot. Bonds6

About methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate

methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 118906360) has the molecular formula C24H27BrO4 and a molecular weight of 459.38 g/mol. Its IUPAC name is methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID118906360
Molecular FormulaC24H27BrO4
Molecular Weight459.38 g/mol
Exact Mass458.11
IUPAC Namemethyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(Br)cc1)C(OC)O2)C1CC1
InChIInChI=1S/C24H27BrO4/c1-14(23(26)27-2)22(16-4-5-16)17-8-11-21-18(12-17)13-20(24(28-3)29-21)15-6-9-19(25)10-7-15/h6-12,14,16,20,22,24H,4-5,13H2,1-3H3/t14-,20?,22-,24?/m0/s1
InChIKeyVASFLQYHKGNMBD-HTJCUCFFSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate (CID 118906360) is methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate is COC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(Br)cc1)C(OC)O2)C1CC1.
What is the InChIKey of methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is VASFLQYHKGNMBD-HTJCUCFFSA-N. The full InChI is InChI=1S/C24H27BrO4/c1-14(23(26)27-2)22(16-4-5-16)17-8-11-21-18(12-17)13-20(24(28-3)29-21)15-6-9-19(25)10-7-15/h6-12,14,16,20,22,24H,4-5,13H2,1-3H3/t14-,20?,22-,24?/m0/s1.
What are the key properties of methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate?
methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 459.38 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 118906360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).