ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate

C29H41NO4 — CID 90999154

IUPACethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(N(CC)CC(C)C)c(C=CC(=O)OCC)c2)cc1
InChIInChI=1S/C29H41NO4/c1-6-9-18-32-19-20-34-27-14-10-24(11-15-27)25-12-16-28(30(7-2)22-23(4)5)26(21-25)13-17-29(31)33-8-3/h10-17,21,23H,6-9,18-20,22H2,1-5H3
InChIKeyXRRYCYBMWKCLIS-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.61
Rot. Bonds15

About ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate

ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate (PubChem CID 90999154) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
PubChem CID90999154
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Nameethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(N(CC)CC(C)C)c(C=CC(=O)OCC)c2)cc1
InChIInChI=1S/C29H41NO4/c1-6-9-18-32-19-20-34-27-14-10-24(11-15-27)25-12-16-28(30(7-2)22-23(4)5)26(21-25)13-17-29(31)33-8-3/h10-17,21,23H,6-9,18-20,22H2,1-5H3
InChIKeyXRRYCYBMWKCLIS-UHFFFAOYSA-N
XLogP6.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]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-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 91122893
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
CID 146247260
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
CID 91166231
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal
CID 146247056
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
CID 91323486
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91387000
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate (CID 90999154) is ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate is CCCCOCCOc1ccc(-c2ccc(N(CC)CC(C)C)c(C=CC(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
The InChIKey is XRRYCYBMWKCLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4/c1-6-9-18-32-19-20-34-27-14-10-24(11-15-27)25-12-16-28(30(7-2)22-23(4)5)26(21-25)13-17-29(31)33-8-3/h10-17,21,23H,6-9,18-20,22H2,1-5H3.
What are the key properties of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate?
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate has a molecular weight of 467.65 g/mol, XLogP of 6.61, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 90999154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).