[(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate

C18H15Cl2NO3 — CID 136847482

IUPAC[(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate
SMILESC[C@H]1C/C(=N/OC(=O)c2ccc(Cl)cc2Cl)c2ccc(O)cc2C1
InChIInChI=1S/C18H15Cl2NO3/c1-10-6-11-8-13(22)3-5-14(11)17(7-10)21-24-18(23)15-4-2-12(19)9-16(15)20/h2-5,8-10,22H,6-7H2,1H3/b21-17-/t10-/m1/s1
InChIKeyMQWVSCRXDSPNAP-LGTIGEJYSA-N
MW364.23 g/mol
LogP4.84
Rot. Bonds2

About [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate

[(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate (PubChem CID 136847482) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate
PubChem CID136847482
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name[(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate
SMILESC[C@H]1C/C(=N/OC(=O)c2ccc(Cl)cc2Cl)c2ccc(O)cc2C1
InChIInChI=1S/C18H15Cl2NO3/c1-10-6-11-8-13(22)3-5-14(11)17(7-10)21-24-18(23)15-4-2-12(19)9-16(15)20/h2-5,8-10,22H,6-7H2,1H3/b21-17-/t10-/m1/s1
InChIKeyMQWVSCRXDSPNAP-LGTIGEJYSA-N
XLogP4.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 20894269
[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate
CID 10688365
[(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate
CID 76738695
[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate
CID 6198335
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 134100742
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 5441593
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 1106058
(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate
CID 101140266
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate
CID 18833306
(2,4-dichlorophenyl)-(4-hydroxyphenyl)methanone
CID 13453357

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate (CID 136847482) is [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate is C[C@H]1C/C(=N/OC(=O)c2ccc(Cl)cc2Cl)c2ccc(O)cc2C1.
What is the InChIKey of [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is MQWVSCRXDSPNAP-LGTIGEJYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-10-6-11-8-13(22)3-5-14(11)17(7-10)21-24-18(23)15-4-2-12(19)9-16(15)20/h2-5,8-10,22H,6-7H2,1H3/b21-17-/t10-/m1/s1.
What are the key properties of [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate?
[(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 364.23 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3R)-6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 136847482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).