1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide

C32H32F2N4O4 — CID 175665274

IUPAC1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
SMILESCCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCCC)cc1
InChIInChI=1S/C32H32F2N4O4/c1-3-17-35-31(41)27(19-21-5-13-25(33)14-6-21)37-29(39)23-9-11-24(12-10-23)30(40)38-28(32(42)36-18-4-2)20-22-7-15-26(34)16-8-22/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)/b27-19+,28-20+
InChIKeyOYFHBHPNZJQIBB-MKYUKRCKSA-N
MW574.63 g/mol
LogP4.56
Rot. Bonds12

About 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide (PubChem CID 175665274) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
PubChem CID175665274
Molecular FormulaC32H32F2N4O4
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Name1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
SMILESCCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCCC)cc1
InChIInChI=1S/C32H32F2N4O4/c1-3-17-35-31(41)27(19-21-5-13-25(33)14-6-21)37-29(39)23-9-11-24(12-10-23)30(40)38-28(32(42)36-18-4-2)20-22-7-15-26(34)16-8-22/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)/b27-19+,28-20+
InChIKeyOYFHBHPNZJQIBB-MKYUKRCKSA-N
XLogP4.56
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
(Z)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoate
CID 2279163
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 3760760
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891645

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide (CID 175665274) is 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide is CCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCCC)cc1.
What is the InChIKey of 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is OYFHBHPNZJQIBB-MKYUKRCKSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c1-3-17-35-31(41)27(19-21-5-13-25(33)14-6-21)37-29(39)23-9-11-24(12-10-23)30(40)38-28(32(42)36-18-4-2)20-22-7-15-26(34)16-8-22/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)/b27-19+,28-20+.
What are the key properties of 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 574.63 g/mol, XLogP of 4.56, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 175665274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).