ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate

C19H16ClNO5 — CID 27902598

IUPACethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H16ClNO5/c1-2-24-17(22)8-5-12-3-6-14(7-4-12)21-19(23)13-9-15(20)18-16(10-13)25-11-26-18/h3-10H,2,11H2,1H3,(H,21,23)/b8-5+
InChIKeyOANMUBUQHUQBPR-VMPITWQZSA-N
MW373.79 g/mol
LogP3.90
Rot. Bonds5

About ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 27902598) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID27902598
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Nameethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H16ClNO5/c1-2-24-17(22)8-5-12-3-6-14(7-4-12)21-19(23)13-9-15(20)18-16(10-13)25-11-26-18/h3-10H,2,11H2,1H3,(H,21,23)/b8-5+
InChIKeyOANMUBUQHUQBPR-VMPITWQZSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.90
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

methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632948
N-(3-acetamido-4-methoxyphenyl)-7-chloro-1,3-benzodioxole-5-carboxamide
CID 24668298
ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
CID 27902482
7-chloro-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 30780233
ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
CID 46404124

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate (CID 27902598) is ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is OANMUBUQHUQBPR-VMPITWQZSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-2-24-17(22)8-5-12-3-6-14(7-4-12)21-19(23)13-9-15(20)18-16(10-13)25-11-26-18/h3-10H,2,11H2,1H3,(H,21,23)/b8-5+.
What are the key properties of ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 373.79 g/mol, XLogP of 3.90, 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-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).