[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate

C19H18ClNO3 — CID 6380114

IUPAC[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate
SMILESO=C(O/N=C1\CCCc2oc3c(c21)CCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3/c20-13-10-8-12(9-11-13)19(22)24-21-15-5-3-7-17-18(15)14-4-1-2-6-16(14)23-17/h8-11H,1-7H2/b21-15+
InChIKeyJHBJWKHTVYBFBZ-RCCKNPSSSA-N
MW343.81 g/mol
LogP4.71
Rot. Bonds2

About [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate

[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate (PubChem CID 6380114) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate
PubChem CID6380114
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate
SMILESO=C(O/N=C1\CCCc2oc3c(c21)CCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3/c20-13-10-8-12(9-11-13)19(22)24-21-15-5-3-7-17-18(15)14-4-1-2-6-16(14)23-17/h8-11H,1-7H2/b21-15+
InChIKeyJHBJWKHTVYBFBZ-RCCKNPSSSA-N
XLogP4.71
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.71
H-Bond Donors ≤ 50
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

(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate
CID 143388430
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
CID 6939197
[(E)-[(2Z)-2-benzylidenecyclopentylidene]amino] 4-methylbenzoate
CID 20843761
[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
CID 4502292
(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162408
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155774
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate
CID 4536480
[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 6928569
[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 727068
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819

Frequently Asked Questions

What is the IUPAC name of [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate?
The IUPAC name of [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate (CID 6380114) is [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate?
The canonical SMILES for [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate is O=C(O/N=C1\CCCc2oc3c(c21)CCCC3)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate?
The InChIKey is JHBJWKHTVYBFBZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H18ClNO3/c20-13-10-8-12(9-11-13)19(22)24-21-15-5-3-7-17-18(15)14-4-1-2-6-16(14)23-17/h8-11H,1-7H2/b21-15+.
What are the key properties of [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate?
[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate has a molecular weight of 343.81 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate is sourced from PubChem (CID 6380114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).