3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine

C40H65ClN2O3 — CID 143134874

IUPAC3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine
SMILESC/C=C\CCC(/C=N/C(=C\C)c1ccc(C)cc1)CC.CC.CC.CC.CC(=O)CCCNC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C19H27N.C15H20ClNO3.3C2H6/c1-5-8-9-10-17(6-2)15-20-19(7-3)18-13-11-16(4)12-14-18;1-10(2)20-14-7-6-12(9-13(14)16)15(19)17-8-4-5-11(3)18;3*1-2/h5,7-8,11-15,17H,6,9-10H2,1-4H3;6-7,9-10H,4-5,8H2,1-3H3,(H,17,19);3*1-2H3/b8-5-,19-7-,20-15+;;;;
InChIKeyRENICAIGMGXMBP-MCCIFFIVSA-N
MW657.42 g/mol
LogP12.11
Rot. Bonds14

About 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine

3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine (PubChem CID 143134874) has the molecular formula C40H65ClN2O3 and a molecular weight of 657.42 g/mol. Its IUPAC name is 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine.

Molecular Properties

Compound Name3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine
PubChem CID143134874
Molecular FormulaC40H65ClN2O3
Molecular Weight657.42 g/mol
Exact Mass656.47
IUPAC Name3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine
SMILESC/C=C\CCC(/C=N/C(=C\C)c1ccc(C)cc1)CC.CC.CC.CC.CC(=O)CCCNC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C19H27N.C15H20ClNO3.3C2H6/c1-5-8-9-10-17(6-2)15-20-19(7-3)18-13-11-16(4)12-14-18;1-10(2)20-14-7-6-12(9-13(14)16)15(19)17-8-4-5-11(3)18;3*1-2/h5,7-8,11-15,17H,6,9-10H2,1-4H3;6-7,9-10H,4-5,8H2,1-3H3,(H,17,19);3*1-2H3/b8-5-,19-7-,20-15+;;;;
InChIKeyRENICAIGMGXMBP-MCCIFFIVSA-N
XLogP12.11
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.42
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one
CID 143461416
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane
CID 143134888
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335
3-chloro-4-ethoxy-N-(3-hydroxypropyl)benzamide
CID 98016868
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-4-methoxy-N-[3-(3-methylphenyl)propyl]benzamide
CID 84533270
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427
3-chloro-4-ethoxy-N-(2-methylpropyl)benzamide
CID 1250371
ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
CID 143135030

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine?
The IUPAC name of 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine (CID 143134874) is 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine.
What is the SMILES notation for 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine?
The canonical SMILES for 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine is C/C=C\CCC(/C=N/C(=C\C)c1ccc(C)cc1)CC.CC.CC.CC.CC(=O)CCCNC(=O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine?
The InChIKey is RENICAIGMGXMBP-MCCIFFIVSA-N. The full InChI is InChI=1S/C19H27N.C15H20ClNO3.3C2H6/c1-5-8-9-10-17(6-2)15-20-19(7-3)18-13-11-16(4)12-14-18;1-10(2)20-14-7-6-12(9-13(14)16)15(19)17-8-4-5-11(3)18;3*1-2/h5,7-8,11-15,17H,6,9-10H2,1-4H3;6-7,9-10H,4-5,8H2,1-3H3,(H,17,19);3*1-2H3/b8-5-,19-7-,20-15+;;;;.
What are the key properties of 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine?
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine has a molecular weight of 657.42 g/mol, XLogP of 12.11, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine is sourced from PubChem (CID 143134874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).