1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate

C16H17BrO4 — CID 72701379

IUPAC1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
SMILESC=C(C(=O)OC)[C@H](C(=C)C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrO4/c1-5-21-16(19)11(3)14(10(2)15(18)20-4)12-6-8-13(17)9-7-12/h6-9,14H,2-3,5H2,1,4H3/t14-/m1/s1
InChIKeyNXBFJPJQEJGTDF-CQSZACIVSA-N
MW353.21 g/mol
LogP3.38
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate

1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate (PubChem CID 72701379) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
PubChem CID72701379
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
SMILESC=C(C(=O)OC)[C@H](C(=C)C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrO4/c1-5-21-16(19)11(3)14(10(2)15(18)20-4)12-6-8-13(17)9-7-12/h6-9,14H,2-3,5H2,1,4H3/t14-/m1/s1
InChIKeyNXBFJPJQEJGTDF-CQSZACIVSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403200
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate (CID 72701379) is 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate is C=C(C(=O)OC)[C@H](C(=C)C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate?
The InChIKey is NXBFJPJQEJGTDF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-5-21-16(19)11(3)14(10(2)15(18)20-4)12-6-8-13(17)9-7-12/h6-9,14H,2-3,5H2,1,4H3/t14-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate?
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate has a molecular weight of 353.21 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate is sourced from PubChem (CID 72701379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).