[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate

C22H18N2O4 — CID 5228996

IUPAC[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C=CC(=NOC(=O)c2ccccc2C)C=C1
InChIInChI=1S/C22H18N2O4/c1-15-7-3-5-9-19(15)21(25)27-23-17-11-13-18(14-12-17)24-28-22(26)20-10-6-4-8-16(20)2/h3-14H,1-2H3/b23-17-,24-18+
InChIKeyCQYRZMLBIXKUIX-QFFDILLMSA-N
MW374.40 g/mol
LogP4.16
Rot. Bonds4

About [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate

[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate (PubChem CID 5228996) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate.

Molecular Properties

Compound Name[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
PubChem CID5228996
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C=CC(=NOC(=O)c2ccccc2C)C=C1
InChIInChI=1S/C22H18N2O4/c1-15-7-3-5-9-19(15)21(25)27-23-17-11-13-18(14-12-17)24-28-22(26)20-10-6-4-8-16(20)2/h3-14H,1-2H3/b23-17-,24-18+
InChIKeyCQYRZMLBIXKUIX-QFFDILLMSA-N
XLogP4.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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

nitroso 2-methylbenzoate
CID 175187431
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
CID 5120579
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
bromo 2-methylbenzoate
CID 67185739
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
ethane;methane;methyl 2-methylbenzoate
CID 168902289
2-methylbenzamide;molecular hydrogen
CID 177161283
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307
trimethylsilyl 2-methylbenzoate
CID 577266
triethylsilyl 2-methylbenzoate
CID 102243806
[(Z)-(4-bromophenyl)methylideneamino] 2-methylbenzoate
CID 5396246
[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate
CID 1488576

Frequently Asked Questions

What is the IUPAC name of [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate?
The IUPAC name of [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate (CID 5228996) is [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate.
What is the SMILES notation for [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate?
The canonical SMILES for [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=C1C=CC(=NOC(=O)c2ccccc2C)C=C1.
What is the InChIKey of [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate?
The InChIKey is CQYRZMLBIXKUIX-QFFDILLMSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-15-7-3-5-9-19(15)21(25)27-23-17-11-13-18(14-12-17)24-28-22(26)20-10-6-4-8-16(20)2/h3-14H,1-2H3/b23-17-,24-18+.
What are the key properties of [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate?
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate has a molecular weight of 374.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate is sourced from PubChem (CID 5228996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).