(S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol

C19H15BrCl2O — CID 97304021

IUPAC(S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol
SMILESO[C@@](C1=CC=CC(Cl)(Cl)C1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrCl2O/c20-17-10-8-15(9-11-17)19(23,14-5-2-1-3-6-14)16-7-4-12-18(21,22)13-16/h1-12,23H,13H2/t19-/m0/s1
InChIKeyKZLAXFAGXUSDTK-IBGZPJMESA-N
MW410.14 g/mol
LogP5.75
Rot. Bonds3

About (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol

(S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol (PubChem CID 97304021) has the molecular formula C19H15BrCl2O and a molecular weight of 410.14 g/mol. Its IUPAC name is (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol.

Molecular Properties

Compound Name(S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol
PubChem CID97304021
Molecular FormulaC19H15BrCl2O
Molecular Weight410.14 g/mol
Exact Mass407.97
IUPAC Name(S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol
SMILESO[C@@](C1=CC=CC(Cl)(Cl)C1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrCl2O/c20-17-10-8-15(9-11-17)19(23,14-5-2-1-3-6-14)16-7-4-12-18(21,22)13-16/h1-12,23H,13H2/t19-/m0/s1
InChIKeyKZLAXFAGXUSDTK-IBGZPJMESA-N
XLogP5.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.14
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-bromophenyl)-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-phenylmethanol
CID 97303881
[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol
CID 139220279
(4-bromophenyl)-bis(4-chlorophenyl)methanol
CID 2756914
1-[bis(4-bromophenyl)-(4-phenylphenyl)methyl]-4-bromobenzene
CID 176748708
sodium;hydride;triphenylmethanol
CID 174537383
[5-bromo-2-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-diphenylmethanol
CID 138723827
[4-[1,1-bis[4-[hydroxy(diphenyl)methyl]phenyl]ethyl]phenyl]-diphenylmethanol
CID 153299511
1,4,7,10-tetraoxacyclododecane;bis(triphenylmethanol)
CID 139194210
diphenyl-[4-(trifluoromethyl)phenyl]methanol
CID 569997
(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
CID 54405742
diphenylmethanediol;dihydrochloride
CID 174953837
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol?
The IUPAC name of (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol (CID 97304021) is (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol.
What is the SMILES notation for (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol?
The canonical SMILES for (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol is O[C@@](C1=CC=CC(Cl)(Cl)C1)(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol?
The InChIKey is KZLAXFAGXUSDTK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15BrCl2O/c20-17-10-8-15(9-11-17)19(23,14-5-2-1-3-6-14)16-7-4-12-18(21,22)13-16/h1-12,23H,13H2/t19-/m0/s1.
What are the key properties of (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol?
(S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol has a molecular weight of 410.14 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-bromophenyl)-(5,5-dichlorocyclohexa-1,3-dien-1-yl)-phenylmethanol is sourced from PubChem (CID 97304021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).