[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate

C27H27BrN2O6 — CID 71452459

IUPAC[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate
SMILESCOc1cc(C2CC(=NOC(=O)c3ccc(Br)cc3)CC(c3ccc(O)c(OC)c3)N2C)ccc1O
InChIInChI=1S/C27H27BrN2O6/c1-30-21(17-6-10-23(31)25(12-17)34-2)14-20(29-36-27(33)16-4-8-19(28)9-5-16)15-22(30)18-7-11-24(32)26(13-18)35-3/h4-13,21-22,31-32H,14-15H2,1-3H3
InChIKeyVXVCIYQSYUCROE-UHFFFAOYSA-N
MW555.43 g/mol
LogP5.60
Rot. Bonds6

About [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate

[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate (PubChem CID 71452459) has the molecular formula C27H27BrN2O6 and a molecular weight of 555.43 g/mol. Its IUPAC name is [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate
PubChem CID71452459
Molecular FormulaC27H27BrN2O6
Molecular Weight555.43 g/mol
Exact Mass554.11
IUPAC Name[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate
SMILESCOc1cc(C2CC(=NOC(=O)c3ccc(Br)cc3)CC(c3ccc(O)c(OC)c3)N2C)ccc1O
InChIInChI=1S/C27H27BrN2O6/c1-30-21(17-6-10-23(31)25(12-17)34-2)14-20(29-36-27(33)16-4-8-19(28)9-5-16)15-22(30)18-7-11-24(32)26(13-18)35-3/h4-13,21-22,31-32H,14-15H2,1-3H3
InChIKeyVXVCIYQSYUCROE-UHFFFAOYSA-N
XLogP5.60
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate?
The IUPAC name of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate (CID 71452459) is [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate?
The canonical SMILES for [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate is COc1cc(C2CC(=NOC(=O)c3ccc(Br)cc3)CC(c3ccc(O)c(OC)c3)N2C)ccc1O.
What is the InChIKey of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate?
The InChIKey is VXVCIYQSYUCROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O6/c1-30-21(17-6-10-23(31)25(12-17)34-2)14-20(29-36-27(33)16-4-8-19(28)9-5-16)15-22(30)18-7-11-24(32)26(13-18)35-3/h4-13,21-22,31-32H,14-15H2,1-3H3.
What are the key properties of [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate?
[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate has a molecular weight of 555.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 71452459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).