ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate

C29H28O4 — CID 140670463

IUPACethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cccc3c2C(Cc2cc(OC)cc(OC)c2)=CC3)c1
InChIInChI=1S/C29H28O4/c1-4-33-28(30)14-11-20-7-5-9-23(15-20)27-10-6-8-22-12-13-24(29(22)27)16-21-17-25(31-2)19-26(18-21)32-3/h5-11,13-15,17-19H,4,12,16H2,1-3H3/b14-11+
InChIKeyPTWDYRXCZPMPPX-SDNWHVSQSA-N
MW440.54 g/mol
LogP6.13
Rot. Bonds8

About ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate (PubChem CID 140670463) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate
PubChem CID140670463
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Nameethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cccc3c2C(Cc2cc(OC)cc(OC)c2)=CC3)c1
InChIInChI=1S/C29H28O4/c1-4-33-28(30)14-11-20-7-5-9-23(15-20)27-10-6-8-22-12-13-24(29(22)27)16-21-17-25(31-2)19-26(18-21)32-3/h5-11,13-15,17-19H,4,12,16H2,1-3H3/b14-11+
InChIKeyPTWDYRXCZPMPPX-SDNWHVSQSA-N
XLogP6.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]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

ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-[3-[4-(aminomethyl)phenyl]phenyl]prop-2-enoate
CID 174410498
ethyl 3-(3H-inden-1-yl)prop-2-enoate
CID 54446933
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-[3-(cyclohexylmethoxy)phenyl]prop-2-enoate
CID 58027574
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate (CID 140670463) is ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cccc3c2C(Cc2cc(OC)cc(OC)c2)=CC3)c1.
What is the InChIKey of ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate?
The InChIKey is PTWDYRXCZPMPPX-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H28O4/c1-4-33-28(30)14-11-20-7-5-9-23(15-20)27-10-6-8-22-12-13-24(29(22)27)16-21-17-25(31-2)19-26(18-21)32-3/h5-11,13-15,17-19H,4,12,16H2,1-3H3/b14-11+.
What are the key properties of ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-1H-inden-4-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 140670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).