4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide

C27H21ClN2O2 — CID 171981441

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c3c(cccc13)CC2)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN2O2/c28-23-12-4-18(5-13-23)17-32-24-14-10-21(11-15-24)27(31)30-29-16-22-9-8-20-7-6-19-2-1-3-25(22)26(19)20/h1-5,8-16H,6-7,17H2,(H,30,31)/b29-16+
InChIKeyXSONFIXAPJISRH-MUFRIFMGSA-N
MW440.93 g/mol
LogP5.93
Rot. Bonds6

About 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide

4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide (PubChem CID 171981441) has the molecular formula C27H21ClN2O2 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide
PubChem CID171981441
Molecular FormulaC27H21ClN2O2
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c3c(cccc13)CC2)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN2O2/c28-23-12-4-18(5-13-23)17-32-24-14-10-21(11-15-24)27(31)30-29-16-22-9-8-20-7-6-19-2-1-3-25(22)26(19)20/h1-5,8-16H,6-7,17H2,(H,30,31)/b29-16+
InChIKeyXSONFIXAPJISRH-MUFRIFMGSA-N
XLogP5.93
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 6163914
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6321753
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
methyl 4-[[2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 51060766
2-[(4-chlorophenyl)methylsulfanyl]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 6871697
4-[(4-chlorophenyl)methoxy]-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6051853
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
CID 56693862
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide
CID 6321755
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide (CID 171981441) is 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide is O=C(N/N=C/c1ccc2c3c(cccc13)CC2)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide?
The InChIKey is XSONFIXAPJISRH-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H21ClN2O2/c28-23-12-4-18(5-13-23)17-32-24-14-10-21(11-15-24)27(31)30-29-16-22-9-8-20-7-6-19-2-1-3-25(22)26(19)20/h1-5,8-16H,6-7,17H2,(H,30,31)/b29-16+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide?
4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide has a molecular weight of 440.93 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-N-[(E)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]benzamide is sourced from PubChem (CID 171981441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).