4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide

C27H29ClN2O3 — CID 6321755

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-2-3-4-7-18-32-26-9-6-5-8-23(26)19-29-30-27(31)22-12-16-25(17-13-22)33-20-21-10-14-24(28)15-11-21/h5-6,8-17,19H,2-4,7,18,20H2,1H3,(H,30,31)/b29-19+
InChIKeyZKGKHDOILGKHJO-VUTHCHCSSA-N
MW464.99 g/mol
LogP6.64
Rot. Bonds12

About 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide

4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide (PubChem CID 6321755) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide
PubChem CID6321755
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-2-3-4-7-18-32-26-9-6-5-8-23(26)19-29-30-27(31)22-12-16-25(17-13-22)33-20-21-10-14-24(28)15-11-21/h5-6,8-17,19H,2-4,7,18,20H2,1H3,(H,30,31)/b29-19+
InChIKeyZKGKHDOILGKHJO-VUTHCHCSSA-N
XLogP6.64
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.64
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
CID 56693862
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 6163914
methyl 4-[[2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 51060766
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6321753
4-[(4-chlorophenyl)methoxy]-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6051853
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
N-[2-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 51061291
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356
N-[(E)-(2-butoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110338477
N-[[2-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 3801472
[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 177476495

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide (CID 6321755) is 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide is CCCCCCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide?
The InChIKey is ZKGKHDOILGKHJO-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-2-3-4-7-18-32-26-9-6-5-8-23(26)19-29-30-27(31)22-12-16-25(17-13-22)33-20-21-10-14-24(28)15-11-21/h5-6,8-17,19H,2-4,7,18,20H2,1H3,(H,30,31)/b29-19+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide?
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide has a molecular weight of 464.99 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6321755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).