methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate

C18H18Br2O5 — CID 18634634

IUPACmethyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1COC(c2ccc3c(Br)c(OC)ccc3c2)(C(C)Br)O1
InChIInChI=1S/C18H18Br2O5/c1-10(19)18(24-9-15(25-18)17(21)23-3)12-5-6-13-11(8-12)4-7-14(22-2)16(13)20/h4-8,10,15H,9H2,1-3H3/t10?,15-,18?/m1/s1
InChIKeyXIVPZHKLFNUHFI-VTONZJQESA-N
MW474.15 g/mol
LogP4.14
Rot. Bonds4

About methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate

methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate (PubChem CID 18634634) has the molecular formula C18H18Br2O5 and a molecular weight of 474.15 g/mol. Its IUPAC name is methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
PubChem CID18634634
Molecular FormulaC18H18Br2O5
Molecular Weight474.15 g/mol
Exact Mass471.95
IUPAC Namemethyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1COC(c2ccc3c(Br)c(OC)ccc3c2)(C(C)Br)O1
InChIInChI=1S/C18H18Br2O5/c1-10(19)18(24-9-15(25-18)17(21)23-3)12-5-6-13-11(8-12)4-7-14(22-2)16(13)20/h4-8,10,15H,9H2,1-3H3/t10?,15-,18?/m1/s1
InChIKeyXIVPZHKLFNUHFI-VTONZJQESA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.15
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-6-methoxynaphthalen-2-yl)propanamide
CID 19821063
(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
CID 18462437
2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane
CID 18602098
(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 139635735
1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
CID 102444270
dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate
CID 70389783
3-[2-[[1-(5-bromo-6-methoxynaphthalen-2-yl)cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 158555776
2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
CID 15284124
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
1-(6-methoxy-5-methylnaphthalen-2-yl)ethanone
CID 20641233
2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile
CID 21494940
methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 56831327

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate (CID 18634634) is methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1COC(c2ccc3c(Br)c(OC)ccc3c2)(C(C)Br)O1.
What is the InChIKey of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
The InChIKey is XIVPZHKLFNUHFI-VTONZJQESA-N. The full InChI is InChI=1S/C18H18Br2O5/c1-10(19)18(24-9-15(25-18)17(21)23-3)12-5-6-13-11(8-12)4-7-14(22-2)16(13)20/h4-8,10,15H,9H2,1-3H3/t10?,15-,18?/m1/s1.
What are the key properties of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate has a molecular weight of 474.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 18634634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).