(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one

C28H25BrNO4P — CID 101242769

IUPAC(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1C(=O)[C@H](O)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H25BrNO4P/c1-34-25-15-9-8-14-24(25)27(31)28(32)26(20-16-18-21(29)19-17-20)30-35(33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,26,28,32H,1H3,(H,30,33)/t26-,28-/m1/s1
InChIKeyCPDLXPIBWMYJID-IXCJQBJRSA-N
MW550.39 g/mol
LogP5.26
Rot. Bonds9

About (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one

(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one (PubChem CID 101242769) has the molecular formula C28H25BrNO4P and a molecular weight of 550.39 g/mol. Its IUPAC name is (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
PubChem CID101242769
Molecular FormulaC28H25BrNO4P
Molecular Weight550.39 g/mol
Exact Mass549.07
IUPAC Name(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1C(=O)[C@H](O)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H25BrNO4P/c1-34-25-15-9-8-14-24(25)27(31)28(32)26(20-16-18-21(29)19-17-20)30-35(33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,26,28,32H,1H3,(H,30,33)/t26-,28-/m1/s1
InChIKeyCPDLXPIBWMYJID-IXCJQBJRSA-N
XLogP5.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-cyclohexyl-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
CID 102187904
(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one
CID 102187891
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
2-bromo-1-(2-methoxyphenyl)-2-(4-phenylphenyl)ethanone
CID 87278557
N-[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 40791696
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
CID 118952443
N-[2-(4-bromoanilino)-2-oxoethyl]-2-methoxybenzamide
CID 26537380
N-[(2R)-1-(4-bromophenyl)propan-2-yl]-2-methoxybenzamide
CID 51948773
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol
CID 132551523

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one?
The IUPAC name of (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one (CID 101242769) is (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one is COc1ccccc1C(=O)[C@H](O)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one?
The InChIKey is CPDLXPIBWMYJID-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H25BrNO4P/c1-34-25-15-9-8-14-24(25)27(31)28(32)26(20-16-18-21(29)19-17-20)30-35(33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,26,28,32H,1H3,(H,30,33)/t26-,28-/m1/s1.
What are the key properties of (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one?
(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one has a molecular weight of 550.39 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 101242769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).