ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate

C29H31BrO2 — CID 54421897

IUPACethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(Br)c1
InChIInChI=1S/C29H31BrO2/c1-6-32-27(31)24(21-8-7-9-23(30)16-21)15-19-10-11-20-17-25-26(18-22(20)14-19)29(4,5)13-12-28(25,2)3/h7-11,14-18H,6,12-13H2,1-5H3
InChIKeyWBKCWCNXWWBCSK-UHFFFAOYSA-N
MW491.47 g/mol
LogP8.06
Rot. Bonds4

About ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate

ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate (PubChem CID 54421897) has the molecular formula C29H31BrO2 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate
PubChem CID54421897
Molecular FormulaC29H31BrO2
Molecular Weight491.47 g/mol
Exact Mass490.15
IUPAC Nameethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(Br)c1
InChIInChI=1S/C29H31BrO2/c1-6-32-27(31)24(21-8-7-9-23(30)16-21)15-19-10-11-20-17-25-26(18-22(20)14-19)29(4,5)13-12-28(25,2)3/h7-11,14-18H,6,12-13H2,1-5H3
InChIKeyWBKCWCNXWWBCSK-UHFFFAOYSA-N
XLogP8.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate 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

2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 67693762
ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate
CID 177389102
ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 88629519
ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate
CID 22634631
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
(1-aminocyclopentyl)-(3-bromophenyl)methanone
CID 82305026
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate
CID 91045017
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 12017585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate (CID 54421897) is ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate is CCOC(=O)C(=Cc1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate?
The InChIKey is WBKCWCNXWWBCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrO2/c1-6-32-27(31)24(21-8-7-9-23(30)16-21)15-19-10-11-20-17-25-26(18-22(20)14-19)29(4,5)13-12-28(25,2)3/h7-11,14-18H,6,12-13H2,1-5H3.
What are the key properties of ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate?
ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate has a molecular weight of 491.47 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate is sourced from PubChem (CID 54421897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).