(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol

C14H15BrO3 — CID 124638488

IUPAC(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol
SMILESCOC1=C(Br)C=C[C@](O)(OCc2ccccc2)C1
InChIInChI=1S/C14H15BrO3/c1-17-13-9-14(16,8-7-12(13)15)18-10-11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3/t14-/m0/s1
InChIKeyCVVHDJZFGAJCJS-AWEZNQCLSA-N
MW311.18 g/mol
LogP3.10
Rot. Bonds4

About (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol

(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol (PubChem CID 124638488) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol
PubChem CID124638488
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol
SMILESCOC1=C(Br)C=C[C@](O)(OCc2ccccc2)C1
InChIInChI=1S/C14H15BrO3/c1-17-13-9-14(16,8-7-12(13)15)18-10-11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3/t14-/m0/s1
InChIKeyCVVHDJZFGAJCJS-AWEZNQCLSA-N
XLogP3.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene
CID 142246561
2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene
CID 151406859
N-methoxy-N-methyl-1-phenylmethoxycyclopropane-1-carboxamide
CID 164919372
ethane;phenylmethoxymethylbenzene
CID 90943549
ethane;methoxymethylbenzene;propane
CID 144561349
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
1-methyl-2-phenylmethoxyspiro[2.5]octan-2-ol
CID 134987886
methoxymethylbenzene;silane
CID 174277199
methoxymethylbenzene;vanadium
CID 167445376
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
CID 152779609
(1,6-dimethoxy-7-phenylmethoxy-2-bicyclo[5.1.0]octa-2,5-dienyl)methanol
CID 143381948
1-methoxy-3-(1-phenylmethoxycyclohexa-2,4-dien-1-yl)benzene
CID 171034945

Frequently Asked Questions

What is the IUPAC name of (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol (CID 124638488) is (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol is COC1=C(Br)C=C[C@](O)(OCc2ccccc2)C1.
What is the InChIKey of (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol?
The InChIKey is CVVHDJZFGAJCJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-17-13-9-14(16,8-7-12(13)15)18-10-11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol?
(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol has a molecular weight of 311.18 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 124638488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).