(1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide

C26H29Br2N3O5 — CID 16735512

IUPAC(1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide
SMILESCO/N=C(\Br)CCC/C=C(\c1cc(C)c(OC)c(/C(Br)=N/OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29Br2N3O5/c1-15-11-17(13-20(23(15)33-4)25(28)30-35-6)19(9-7-8-10-22(27)29-34-5)18-12-16(2)24-21(14-18)31(3)26(32)36-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,29-22-,30-25-
InChIKeyUDSYWGOAOYUMSB-HFBMQGOESA-N
MW623.34 g/mol
LogP6.42
Rot. Bonds10

About (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide

(1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide (PubChem CID 16735512) has the molecular formula C26H29Br2N3O5 and a molecular weight of 623.34 g/mol. Its IUPAC name is (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide.

Molecular Properties

Compound Name(1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide
PubChem CID16735512
Molecular FormulaC26H29Br2N3O5
Molecular Weight623.34 g/mol
Exact Mass621.05
IUPAC Name(1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide
SMILESCO/N=C(\Br)CCC/C=C(\c1cc(C)c(OC)c(/C(Br)=N/OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29Br2N3O5/c1-15-11-17(13-20(23(15)33-4)25(28)30-35-6)19(9-7-8-10-22(27)29-34-5)18-12-16(2)24-21(14-18)31(3)26(32)36-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,29-22-,30-25-
InChIKeyUDSYWGOAOYUMSB-HFBMQGOESA-N
XLogP6.42
TPSA87.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.34
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide?
The IUPAC name of (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide (CID 16735512) is (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide.
What is the SMILES notation for (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide?
The canonical SMILES for (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide is CO/N=C(\Br)CCC/C=C(\c1cc(C)c(OC)c(/C(Br)=N/OC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide?
The InChIKey is UDSYWGOAOYUMSB-HFBMQGOESA-N. The full InChI is InChI=1S/C26H29Br2N3O5/c1-15-11-17(13-20(23(15)33-4)25(28)30-35-6)19(9-7-8-10-22(27)29-34-5)18-12-16(2)24-21(14-18)31(3)26(32)36-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,29-22-,30-25-.
What are the key properties of (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide?
(1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide has a molecular weight of 623.34 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5-[(E,6Z)-6-bromo-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl bromide is sourced from PubChem (CID 16735512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).