6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate

C21H21N2O7- — CID 7438797

IUPAC6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate
SMILESO=C([O-])CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIInChI=1S/C21H22N2O7/c24-19(25)6-2-1-3-9-22-20(26)15(23-21(27)17-5-4-10-28-17)11-14-7-8-16-18(12-14)30-13-29-16/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,26)(H,23,27)(H,24,25)/p-1/b15-11-
InChIKeyCLVOSQCVGXNPJB-PTNGSMBKSA-M
MW413.41 g/mol
LogP1.21
Rot. Bonds10

About 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate

6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate (PubChem CID 7438797) has the molecular formula C21H21N2O7- and a molecular weight of 413.41 g/mol. Its IUPAC name is 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Name6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate
PubChem CID7438797
Molecular FormulaC21H21N2O7-
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate
SMILESO=C([O-])CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIInChI=1S/C21H22N2O7/c24-19(25)6-2-1-3-9-22-20(26)15(23-21(27)17-5-4-10-28-17)11-14-7-8-16-18(12-14)30-13-29-16/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,26)(H,23,27)(H,24,25)/p-1/b15-11-
InChIKeyCLVOSQCVGXNPJB-PTNGSMBKSA-M
XLogP1.21
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate with MolForge

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Related Compounds

6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
CID 3137752
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 40509837
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041
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
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 3137753
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 5448139
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3126181
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 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate?
The IUPAC name of 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate (CID 7438797) is 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate.
What is the SMILES notation for 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate?
The canonical SMILES for 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate is O=C([O-])CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1.
What is the InChIKey of 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate?
The InChIKey is CLVOSQCVGXNPJB-PTNGSMBKSA-M. The full InChI is InChI=1S/C21H22N2O7/c24-19(25)6-2-1-3-9-22-20(26)15(23-21(27)17-5-4-10-28-17)11-14-7-8-16-18(12-14)30-13-29-16/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,26)(H,23,27)(H,24,25)/p-1/b15-11-.
What are the key properties of 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate?
6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate has a molecular weight of 413.41 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 7438797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).