methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate

C30H25BrO4 — CID 98076714

IUPACmethyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C[C@H](Br)c2ccc(-c3ccccc3C(=O)OC)cc2)cc1
InChIInChI=1S/C30H25BrO4/c1-34-29(32)26-9-5-3-7-24(26)21-13-11-20(12-14-21)19-28(31)23-17-15-22(16-18-23)25-8-4-6-10-27(25)30(33)35-2/h3-18,28H,19H2,1-2H3/t28-/m0/s1
InChIKeyKFCFCNYBPVPRAZ-NDEPHWFRSA-N
MW529.43 g/mol
LogP7.27
Rot. Bonds7

About methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate

methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate (PubChem CID 98076714) has the molecular formula C30H25BrO4 and a molecular weight of 529.43 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
PubChem CID98076714
Molecular FormulaC30H25BrO4
Molecular Weight529.43 g/mol
Exact Mass528.09
IUPAC Namemethyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C[C@H](Br)c2ccc(-c3ccccc3C(=O)OC)cc2)cc1
InChIInChI=1S/C30H25BrO4/c1-34-29(32)26-9-5-3-7-24(26)21-13-11-20(12-14-21)19-28(31)23-17-15-22(16-18-23)25-8-4-6-10-27(25)30(33)35-2/h3-18,28H,19H2,1-2H3/t28-/m0/s1
InChIKeyKFCFCNYBPVPRAZ-NDEPHWFRSA-N
XLogP7.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
1-[2-[4-(dimethoxymethyl)phenyl]phenyl]propan-1-one
CID 174612586
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate
CID 19422671
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate
CID 10456034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate (CID 98076714) is methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(C[C@H](Br)c2ccc(-c3ccccc3C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate?
The InChIKey is KFCFCNYBPVPRAZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25BrO4/c1-34-29(32)26-9-5-3-7-24(26)21-13-11-20(12-14-21)19-28(31)23-17-15-22(16-18-23)25-8-4-6-10-27(25)30(33)35-2/h3-18,28H,19H2,1-2H3/t28-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate?
methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate has a molecular weight of 529.43 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate is sourced from PubChem (CID 98076714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).