ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate

C24H26BrNO5 — CID 139231262

IUPACethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2OC(C)(C)O[C@@H]2CN1c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C24H26BrNO5/c1-4-28-22(27)13-20-23-21(30-24(2,3)31-23)14-26(20)19-12-17(10-11-18(19)25)29-15-16-8-6-5-7-9-16/h5-13,21,23H,4,14-15H2,1-3H3/b20-13+/t21-,23+/m1/s1
InChIKeyLWXBCYFSIDWSBI-HBQLNJFMSA-N
MW488.38 g/mol
LogP4.82
Rot. Bonds6

About ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate

ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate (PubChem CID 139231262) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate
PubChem CID139231262
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Nameethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2OC(C)(C)O[C@@H]2CN1c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C24H26BrNO5/c1-4-28-22(27)13-20-23-21(30-24(2,3)31-23)14-26(20)19-12-17(10-11-18(19)25)29-15-16-8-6-5-7-9-16/h5-13,21,23H,4,14-15H2,1-3H3/b20-13+/t21-,23+/m1/s1
InChIKeyLWXBCYFSIDWSBI-HBQLNJFMSA-N
XLogP4.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane
CID 139231254
ethyl 2-(7-phenylmethoxy-2,3-dihydropyrrolo[1,2-a]indol-1-ylidene)acetate
CID 67409346
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
CID 10096615
ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
CID 101467249
2-bromo-N,N-diethyl-5-phenylmethoxybenzamide
CID 156880220
ethyl 4-methyl-2-oxo-6-phenylmethoxy-3H-chromene-4-carboxylate
CID 11302231
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate (CID 139231262) is ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate is CCOC(=O)/C=C1\[C@@H]2OC(C)(C)O[C@@H]2CN1c1cc(OCc2ccccc2)ccc1Br.
What is the InChIKey of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate?
The InChIKey is LWXBCYFSIDWSBI-HBQLNJFMSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-4-28-22(27)13-20-23-21(30-24(2,3)31-23)14-26(20)19-12-17(10-11-18(19)25)29-15-16-8-6-5-7-9-16/h5-13,21,23H,4,14-15H2,1-3H3/b20-13+/t21-,23+/m1/s1.
What are the key properties of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate?
ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate has a molecular weight of 488.38 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate is sourced from PubChem (CID 139231262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).