2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C48H57BrO19 — CID 159897150

About 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 159897150) has the molecular formula C48H57BrO19 and a molecular weight of 1017.87 g/mol. Its IUPAC name is 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 159897150
• Molecular Formula: C48H57BrO19
• Molecular Weight: 1017.87 g/mol
• Exact Mass: 1016.27
• IUPAC Name: 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C=C(CC(=O)OC)C(=O)O.C=C(CC(=O)OC)C(=O)OCCOc1ccc(/C=C/C(=O)OC)cc1.COC(=O)/C=C/c1ccc(O)cc1.COC(=O)/C=C/c1ccc(OCCO)cc1.OCCBr
• InChI: InChI=1S/C18H20O7.C12H14O4.C10H10O3.C6H8O4.C2H5BrO/c1-13(12-17(20)23-3)18(21)25-11-10-24-15-7-4-14(5-8-15)6-9-16(19)22-2;1-15-12(14)7-4-10-2-5-11(6-3-10)16-9-8-13;1-13-10(12)7-4-8-2-5-9(11)6-3-8;1-4(6(8)9)3-5(7)10-2;3-1-2-4/h4-9H,1,10-12H2,2-3H3;2-7,13H,8-9H2,1H3;2-7,11H,1H3;1,3H2,2H3,(H,8,9);4H,1-2H2/b9-6+;2*7-4+
• InChIKey: NVMJCZCZVZWAIL-HNBLLFOXSA-N
• XLogP: 5.30
• TPSA: 274.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.87
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 159897150) is 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is C=C(CC(=O)OC)C(=O)O.C=C(CC(=O)OC)C(=O)OCCOc1ccc(/C=C/C(=O)OC)cc1.COC(=O)/C=C/c1ccc(O)cc1.COC(=O)/C=C/c1ccc(OCCO)cc1.OCCBr.

What is the InChIKey of 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is NVMJCZCZVZWAIL-HNBLLFOXSA-N. The full InChI is InChI=1S/C18H20O7.C12H14O4.C10H10O3.C6H8O4.C2H5BrO/c1-13(12-17(20)23-3)18(21)25-11-10-24-15-7-4-14(5-8-15)6-9-16(19)22-2;1-15-12(14)7-4-10-2-5-11(6-3-10)16-9-8-13;1-13-10(12)7-4-8-2-5-9(11)6-3-8;1-4(6(8)9)3-5(7)10-2;3-1-2-4/h4-9H,1,10-12H2,2-3H3;2-7,13H,8-9H2,1H3;2-7,11H,1H3;1,3H2,2H3,(H,8,9);4H,1-2H2/b9-6+;2*7-4+;;.

What are the key properties of 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1017.87 g/mol, XLogP of 5.30, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanol;4-methoxy-2-methylidene-4-oxobutanoic acid;1-O-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]ethyl] 4-O-methyl 2-methylidenebutanedioate;methyl (E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate;methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 159897150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).