(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol

C21H21BrO3 — CID 97303881

IUPAC(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol
SMILESCOC1(OC)C=CC=C([C@@](O)(c2ccccc2)c2cccc(Br)c2)C1
InChIInChI=1S/C21H21BrO3/c1-24-20(25-2)13-7-11-18(15-20)21(23,16-8-4-3-5-9-16)17-10-6-12-19(22)14-17/h3-14,23H,15H2,1-2H3/t21-/m1/s1
InChIKeyNNVXXFPNVYGUTB-OAQYLSRUSA-N
MW401.30 g/mol
LogP4.56
Rot. Bonds5

About (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol

(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol (PubChem CID 97303881) has the molecular formula C21H21BrO3 and a molecular weight of 401.30 g/mol. Its IUPAC name is (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol.

Molecular Properties

Compound Name(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol
PubChem CID97303881
Molecular FormulaC21H21BrO3
Molecular Weight401.30 g/mol
Exact Mass400.07
IUPAC Name(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol
SMILESCOC1(OC)C=CC=C([C@@](O)(c2ccccc2)c2cccc(Br)c2)C1
InChIInChI=1S/C21H21BrO3/c1-24-20(25-2)13-7-11-18(15-20)21(23,16-8-4-3-5-9-16)17-10-6-12-19(22)14-17/h3-14,23H,15H2,1-2H3/t21-/m1/s1
InChIKeyNNVXXFPNVYGUTB-OAQYLSRUSA-N
XLogP4.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
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2-(3-bromophenyl)propan-2-ol;ethanol
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1-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]ethanol
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Frequently Asked Questions

What is the IUPAC name of (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol?
The IUPAC name of (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol (CID 97303881) is (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol.
What is the SMILES notation for (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol?
The canonical SMILES for (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol is COC1(OC)C=CC=C([C@@](O)(c2ccccc2)c2cccc(Br)c2)C1.
What is the InChIKey of (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol?
The InChIKey is NNVXXFPNVYGUTB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21BrO3/c1-24-20(25-2)13-7-11-18(15-20)21(23,16-8-4-3-5-9-16)17-10-6-12-19(22)14-17/h3-14,23H,15H2,1-2H3/t21-/m1/s1.
What are the key properties of (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol?
(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol has a molecular weight of 401.30 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol is sourced from PubChem (CID 97303881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).