10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene

C24H21BrO3 — CID 53326802

IUPAC10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene
SMILESCOc1cc2c(CBr)cc3ccc(OCc4ccccc4)cc3c2cc1OC
InChIInChI=1S/C24H21BrO3/c1-26-23-12-21-18(14-25)10-17-8-9-19(28-15-16-6-4-3-5-7-16)11-20(17)22(21)13-24(23)27-2/h3-13H,14-15H2,1-2H3
InChIKeyULPHZVMAMUUQNT-UHFFFAOYSA-N
MW437.33 g/mol
LogP6.48
Rot. Bonds6

About 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene

10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene (PubChem CID 53326802) has the molecular formula C24H21BrO3 and a molecular weight of 437.33 g/mol. Its IUPAC name is 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene.

Molecular Properties

Compound Name10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene
PubChem CID53326802
Molecular FormulaC24H21BrO3
Molecular Weight437.33 g/mol
Exact Mass436.07
IUPAC Name10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene
SMILESCOc1cc2c(CBr)cc3ccc(OCc4ccccc4)cc3c2cc1OC
InChIInChI=1S/C24H21BrO3/c1-26-23-12-21-18(14-25)10-17-8-9-19(28-15-16-6-4-3-5-7-16)11-20(17)22(21)13-24(23)27-2/h3-13H,14-15H2,1-2H3
InChIKeyULPHZVMAMUUQNT-UHFFFAOYSA-N
XLogP6.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene?
The IUPAC name of 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene (CID 53326802) is 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene.
What is the SMILES notation for 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene?
The canonical SMILES for 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene is COc1cc2c(CBr)cc3ccc(OCc4ccccc4)cc3c2cc1OC.
What is the InChIKey of 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene?
The InChIKey is ULPHZVMAMUUQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO3/c1-26-23-12-21-18(14-25)10-17-8-9-19(28-15-16-6-4-3-5-7-16)11-20(17)22(21)13-24(23)27-2/h3-13H,14-15H2,1-2H3.
What are the key properties of 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene?
10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene has a molecular weight of 437.33 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(bromomethyl)-2,3-dimethoxy-6-phenylmethoxyphenanthrene is sourced from PubChem (CID 53326802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).