methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane

C30H29BrNO2P — CID 161376828

IUPACmethyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
SMILESCOC(=O)[C@H](Cc1ccccc1-c1ccccc1CBr)N=C(c1ccccc1)c1ccccc1.P
InChIInChI=1S/C30H26BrNO2.H3P/c1-34-30(33)28(32-29(22-12-4-2-5-13-22)23-14-6-3-7-15-23)20-24-16-8-10-18-26(24)27-19-11-9-17-25(27)21-31;/h2-19,28H,20-21H2,1H3;1H3/t28-;/m0./s1
InChIKeyVRENAGQJWDXZIS-JCOPYZAKSA-N
MW546.45 g/mol
LogP6.93
Rot. Bonds8

About methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane

methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane (PubChem CID 161376828) has the molecular formula C30H29BrNO2P and a molecular weight of 546.45 g/mol. Its IUPAC name is methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane.

Molecular Properties

Compound Namemethyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
PubChem CID161376828
Molecular FormulaC30H29BrNO2P
Molecular Weight546.45 g/mol
Exact Mass545.11
IUPAC Namemethyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
SMILESCOC(=O)[C@H](Cc1ccccc1-c1ccccc1CBr)N=C(c1ccccc1)c1ccccc1.P
InChIInChI=1S/C30H26BrNO2.H3P/c1-34-30(33)28(32-29(22-12-4-2-5-13-22)23-14-6-3-7-15-23)20-24-16-8-10-18-26(24)27-19-11-9-17-25(27)21-31;/h2-19,28H,20-21H2,1H3;1H3/t28-;/m0./s1
InChIKeyVRENAGQJWDXZIS-JCOPYZAKSA-N
XLogP6.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate
CID 91606341
methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
CID 14730475
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090
methyl 2-(benzhydrylideneamino)hept-4-ynoate
CID 10947131
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
CID 161316875
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane?
The IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane (CID 161376828) is methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane.
What is the SMILES notation for methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane?
The canonical SMILES for methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane is COC(=O)[C@H](Cc1ccccc1-c1ccccc1CBr)N=C(c1ccccc1)c1ccccc1.P.
What is the InChIKey of methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane?
The InChIKey is VRENAGQJWDXZIS-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H26BrNO2.H3P/c1-34-30(33)28(32-29(22-12-4-2-5-13-22)23-14-6-3-7-15-23)20-24-16-8-10-18-26(24)27-19-11-9-17-25(27)21-31;/h2-19,28H,20-21H2,1H3;1H3/t28-;/m0./s1.
What are the key properties of methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane?
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane has a molecular weight of 546.45 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane is sourced from PubChem (CID 161376828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).