cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one

C20H19BrO2 — CID 134940869

IUPACcis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one
SMILESC=C[C@]1(OCc2ccccc2)C[C@H](c2ccc(Br)cc2)CC1=O
InChIInChI=1S/C20H19BrO2/c1-2-20(23-14-15-6-4-3-5-7-15)13-17(12-19(20)22)16-8-10-18(21)11-9-16/h2-11,17H,1,12-14H2/t17-,20+/m1/s1
InChIKeyBHKHMQADZZBSON-XLIONFOSSA-N
MW371.27 g/mol
LogP5.04
Rot. Bonds5

About cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one

cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one (PubChem CID 134940869) has the molecular formula C20H19BrO2 and a molecular weight of 371.27 g/mol. Its IUPAC name is cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one
PubChem CID134940869
Molecular FormulaC20H19BrO2
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Namecis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one
SMILESC=C[C@]1(OCc2ccccc2)C[C@H](c2ccc(Br)cc2)CC1=O
InChIInChI=1S/C20H19BrO2/c1-2-20(23-14-15-6-4-3-5-7-15)13-17(12-19(20)22)16-8-10-18(21)11-9-16/h2-11,17H,1,12-14H2/t17-,20+/m1/s1
InChIKeyBHKHMQADZZBSON-XLIONFOSSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.27
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
CID 102184319
methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate
CID 135055086
benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 122368656
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
3-hydroxy-5-phenyl-2,2-bis(prop-2-enyl)cyclohexan-1-one
CID 155676403
1-phenylmethoxyadamantan-2-one
CID 67017814
(2S,5S)-2-(4-bromophenyl)-9,9-dimethylspiro[4.5]decane-4,7-dione
CID 44521246
(2R)-2-ethenyl-2-[(4-methoxyphenyl)methoxy]cyclopentan-1-one
CID 11615719
benzyl 4-bromobenzoate
CID 603177
(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
CID 146166603
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one?
The IUPAC name of cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one (CID 134940869) is cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one.
What is the SMILES notation for cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one?
The canonical SMILES for cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one is C=C[C@]1(OCc2ccccc2)C[C@H](c2ccc(Br)cc2)CC1=O.
What is the InChIKey of cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one?
The InChIKey is BHKHMQADZZBSON-XLIONFOSSA-N. The full InChI is InChI=1S/C20H19BrO2/c1-2-20(23-14-15-6-4-3-5-7-15)13-17(12-19(20)22)16-8-10-18(21)11-9-16/h2-11,17H,1,12-14H2/t17-,20+/m1/s1.
What are the key properties of cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one?
cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one has a molecular weight of 371.27 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one is sourced from PubChem (CID 134940869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).