N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide

C28H36Cl2N2O5 — CID 143253299

IUPACN-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCCC/C(=N\OC)c2cc(OC/C=C(/C)Cl)cc(Cl)c2OC)cc1
InChIInChI=1S/C28H36Cl2N2O5/c1-5-9-27(33)31-21-11-13-22(14-12-21)36-16-8-6-7-10-26(32-35-4)24-18-23(37-17-15-20(2)29)19-25(30)28(24)34-3/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,31,33)/b20-15-,32-26+
InChIKeyINEKHIGBNYTFNX-SXQTXDIXSA-N
MW551.51 g/mol
LogP7.60
Rot. Bonds16

About N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide

N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide (PubChem CID 143253299) has the molecular formula C28H36Cl2N2O5 and a molecular weight of 551.51 g/mol. Its IUPAC name is N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide
PubChem CID143253299
Molecular FormulaC28H36Cl2N2O5
Molecular Weight551.51 g/mol
Exact Mass550.20
IUPAC NameN-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCCC/C(=N\OC)c2cc(OC/C=C(/C)Cl)cc(Cl)c2OC)cc1
InChIInChI=1S/C28H36Cl2N2O5/c1-5-9-27(33)31-21-11-13-22(14-12-21)36-16-8-6-7-10-26(32-35-4)24-18-23(37-17-15-20(2)29)19-25(30)28(24)34-3/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,31,33)/b20-15-,32-26+
InChIKeyINEKHIGBNYTFNX-SXQTXDIXSA-N
XLogP7.60
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-decoxyphenyl)butanamide
CID 143303175
N-(4-butoxyphenyl)butanamide
CID 4939679
N-[4-(6-oxohexoxy)phenyl]hexanamide
CID 54463406
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
5-chloro-N-[4-(2-methoxyethoxy)phenyl]pentanamide
CID 43701603
3-chloro-N-(4-propoxyphenyl)propanamide
CID 62329515
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide?
The IUPAC name of N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide (CID 143253299) is N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide.
What is the SMILES notation for N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide?
The canonical SMILES for N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCCCCC/C(=N\OC)c2cc(OC/C=C(/C)Cl)cc(Cl)c2OC)cc1.
What is the InChIKey of N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide?
The InChIKey is INEKHIGBNYTFNX-SXQTXDIXSA-N. The full InChI is InChI=1S/C28H36Cl2N2O5/c1-5-9-27(33)31-21-11-13-22(14-12-21)36-16-8-6-7-10-26(32-35-4)24-18-23(37-17-15-20(2)29)19-25(30)28(24)34-3/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,31,33)/b20-15-,32-26+.
What are the key properties of N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide?
N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide has a molecular weight of 551.51 g/mol, XLogP of 7.60, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide is sourced from PubChem (CID 143253299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).