[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate

C19H12F3NO4 — CID 6002866

IUPAC[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc2c(c1)C=C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H12F3NO4/c1-26-14-7-8-15-12(10-14)4-9-16(17(15)24)23-27-18(25)11-2-5-13(6-3-11)19(20,21)22/h2-10H,1H3/b23-16+
InChIKeyOCQOAZYBBXJVCI-XQNSMLJCSA-N
MW375.30 g/mol
LogP4.14
Rot. Bonds3

About [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate

[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate (PubChem CID 6002866) has the molecular formula C19H12F3NO4 and a molecular weight of 375.30 g/mol. Its IUPAC name is [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate
PubChem CID6002866
Molecular FormulaC19H12F3NO4
Molecular Weight375.30 g/mol
Exact Mass375.07
IUPAC Name[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc2c(c1)C=C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H12F3NO4/c1-26-14-7-8-15-12(10-14)4-9-16(17(15)24)23-27-18(25)11-2-5-13(6-3-11)19(20,21)22/h2-10H,1H3/b23-16+
InChIKeyOCQOAZYBBXJVCI-XQNSMLJCSA-N
XLogP4.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 6396906
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate
CID 162514859
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037
(2-bromo-5-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 105095598
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate (CID 6002866) is [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate is COc1ccc2c(c1)C=C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate?
The InChIKey is OCQOAZYBBXJVCI-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H12F3NO4/c1-26-14-7-8-15-12(10-14)4-9-16(17(15)24)23-27-18(25)11-2-5-13(6-3-11)19(20,21)22/h2-10H,1H3/b23-16+.
What are the key properties of [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate?
[(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate has a molecular weight of 375.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-methoxy-1-oxonaphthalen-2-ylidene)amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 6002866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).