(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate

C22H16ClNO2 — CID 4210532

IUPAC(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate
SMILESO=C(ON=C1c2ccccc2CCc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C22H16ClNO2/c23-20-12-6-5-11-19(20)22(25)26-24-21-17-9-3-1-7-15(17)13-14-16-8-2-4-10-18(16)21/h1-12H,13-14H2
InChIKeyJNXZIQXFAOWKJO-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.05
Rot. Bonds2

About (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate

(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate (PubChem CID 4210532) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate
PubChem CID4210532
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate
SMILESO=C(ON=C1c2ccccc2CCc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C22H16ClNO2/c23-20-12-6-5-11-19(20)22(25)26-24-21-17-9-3-1-7-15(17)13-14-16-8-2-4-10-18(16)21/h1-12H,13-14H2
InChIKeyJNXZIQXFAOWKJO-UHFFFAOYSA-N
XLogP5.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 710882
(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
CID 840067
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 885328
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 5209471
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] 2-chlorobenzoate
CID 51066863
[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino] 2-chlorobenzoate
CID 97413922
2-chloro-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]benzamide
CID 6536301
[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 4582836
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 6529622
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
1-hydroxy-9-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxynonan-2-one
CID 58388715

Frequently Asked Questions

What is the IUPAC name of (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate?
The IUPAC name of (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate (CID 4210532) is (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate.
What is the SMILES notation for (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate?
The canonical SMILES for (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate is O=C(ON=C1c2ccccc2CCc2ccccc21)c1ccccc1Cl.
What is the InChIKey of (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate?
The InChIKey is JNXZIQXFAOWKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c23-20-12-6-5-11-19(20)22(25)26-24-21-17-9-3-1-7-15(17)13-14-16-8-2-4-10-18(16)21/h1-12H,13-14H2.
What are the key properties of (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate?
(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate has a molecular weight of 361.83 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate is sourced from PubChem (CID 4210532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).