3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate

C20H16ClN2O6- — CID 7258827

IUPAC3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O6/c21-14-4-2-1-3-13(14)19(26)23-15(20(27)22-8-7-18(24)25)9-12-5-6-16-17(10-12)29-11-28-16/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,26)(H,24,25)/p-1/b15-9-
InChIKeyBJRAGOBDGIWCDB-DHDCSXOGSA-M
MW415.81 g/mol
LogP1.10
Rot. Bonds7

About 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate

3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate (PubChem CID 7258827) has the molecular formula C20H16ClN2O6- and a molecular weight of 415.81 g/mol. Its IUPAC name is 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
PubChem CID7258827
Molecular FormulaC20H16ClN2O6-
Molecular Weight415.81 g/mol
Exact Mass415.07
IUPAC Name3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O6/c21-14-4-2-1-3-13(14)19(26)23-15(20(27)22-8-7-18(24)25)9-12-5-6-16-17(10-12)29-11-28-16/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,26)(H,24,25)/p-1/b15-9-
InChIKeyBJRAGOBDGIWCDB-DHDCSXOGSA-M
XLogP1.10
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 5293614
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 7365867
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041
6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate
CID 7438797
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
CID 2187683
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2269691

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate?
The IUPAC name of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate (CID 7258827) is 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate?
The canonical SMILES for 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate is O=C([O-])CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl.
What is the InChIKey of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate?
The InChIKey is BJRAGOBDGIWCDB-DHDCSXOGSA-M. The full InChI is InChI=1S/C20H17ClN2O6/c21-14-4-2-1-3-13(14)19(26)23-15(20(27)22-8-7-18(24)25)9-12-5-6-16-17(10-12)29-11-28-16/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,26)(H,24,25)/p-1/b15-9-.
What are the key properties of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate?
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate has a molecular weight of 415.81 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).