ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate

C21H21NO5 — CID 51286583

IUPACethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1
InChIInChI=1S/C21H21NO5/c1-3-25-19(23)13-10-15-8-11-16(12-9-15)22-21(24)20-14(2)26-17-6-4-5-7-18(17)27-20/h4-14,20H,3H2,1-2H3,(H,22,24)/b13-10+
InChIKeyIURIDLHTYKIQKL-JLHYYAGUSA-N
MW367.40 g/mol
LogP3.43
Rot. Bonds5

About ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 51286583) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID51286583
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1
InChIInChI=1S/C21H21NO5/c1-3-25-19(23)13-10-15-8-11-16(12-9-15)22-21(24)20-14(2)26-17-6-4-5-7-18(17)27-20/h4-14,20H,3H2,1-2H3,(H,22,24)/b13-10+
InChIKeyIURIDLHTYKIQKL-JLHYYAGUSA-N
XLogP3.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
ethyl (E)-3-[4-[[2-[bis(furan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 24568142
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
ethyl (Z)-3-[4-[[butyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433430
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 46444897
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate (CID 51286583) is ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is IURIDLHTYKIQKL-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-25-19(23)13-10-15-8-11-16(12-9-15)22-21(24)20-14(2)26-17-6-4-5-7-18(17)27-20/h4-14,20H,3H2,1-2H3,(H,22,24)/b13-10+.
What are the key properties of ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 367.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 51286583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).