N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C27H22ClN3O5 — CID 126378589

IUPACN-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H22ClN3O5/c1-35-25-14-18(16-29-30-26(32)15-20-8-3-5-12-24(20)31(33)34)13-23(28)27(25)36-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-14,16H,15,17H2,1H3,(H,30,32)/b29-16+
InChIKeyXKJGCRVLZSXPGH-MUFRIFMGSA-N
MW503.94 g/mol
LogP5.68
Rot. Bonds9

About N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126378589) has the molecular formula C27H22ClN3O5 and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID126378589
Molecular FormulaC27H22ClN3O5
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC NameN-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H22ClN3O5/c1-35-25-14-18(16-29-30-26(32)15-20-8-3-5-12-24(20)31(33)34)13-23(28)27(25)36-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-14,16H,15,17H2,1H3,(H,30,32)/b29-16+
InChIKeyXKJGCRVLZSXPGH-MUFRIFMGSA-N
XLogP5.68
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3433096
N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3955282
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378612
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378521
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124552236
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
N-[(E)-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375610
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126378589) is N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is XKJGCRVLZSXPGH-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22ClN3O5/c1-35-25-14-18(16-29-30-26(32)15-20-8-3-5-12-24(20)31(33)34)13-23(28)27(25)36-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-14,16H,15,17H2,1H3,(H,30,32)/b29-16+.
What are the key properties of N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 503.94 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126378589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).