3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid

C36H30BrNO4 — CID 10371676

IUPAC3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
SMILESCOc1cc(Br)c(CC(NC2(c3ccccc3)c3ccccc3-c3ccccc32)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C36H30BrNO4/c1-41-33-22-31(37)25(21-34(33)42-23-24-12-4-2-5-13-24)20-32(35(39)40)38-36(26-14-6-3-7-15-26)29-18-10-8-16-27(29)28-17-9-11-19-30(28)36/h2-19,21-22,32,38H,20,23H2,1H3,(H,39,40)
InChIKeyJRVIMOMRGKTBOI-UHFFFAOYSA-N
MW620.54 g/mol
LogP7.59
Rot. Bonds10

About 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid

3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid (PubChem CID 10371676) has the molecular formula C36H30BrNO4 and a molecular weight of 620.54 g/mol. Its IUPAC name is 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
PubChem CID10371676
Molecular FormulaC36H30BrNO4
Molecular Weight620.54 g/mol
Exact Mass619.14
IUPAC Name3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
SMILESCOc1cc(Br)c(CC(NC2(c3ccccc3)c3ccccc3-c3ccccc32)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C36H30BrNO4/c1-41-33-22-31(37)25(21-34(33)42-23-24-12-4-2-5-13-24)20-32(35(39)40)38-36(26-14-6-3-7-15-26)29-18-10-8-16-27(29)28-17-9-11-19-30(28)36/h2-19,21-22,32,38H,20,23H2,1H3,(H,39,40)
InChIKeyJRVIMOMRGKTBOI-UHFFFAOYSA-N
XLogP7.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid with MolForge

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Related Compounds

methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10416615
(2S)-3-(2-bromophenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 10390602
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 66534458
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 10627351
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid?
The IUPAC name of 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid (CID 10371676) is 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid.
What is the SMILES notation for 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid?
The canonical SMILES for 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid is COc1cc(Br)c(CC(NC2(c3ccccc3)c3ccccc3-c3ccccc32)C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid?
The InChIKey is JRVIMOMRGKTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrNO4/c1-41-33-22-31(37)25(21-34(33)42-23-24-12-4-2-5-13-24)20-32(35(39)40)38-36(26-14-6-3-7-15-26)29-18-10-8-16-27(29)28-17-9-11-19-30(28)36/h2-19,21-22,32,38H,20,23H2,1H3,(H,39,40).
What are the key properties of 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid?
3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid has a molecular weight of 620.54 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid is sourced from PubChem (CID 10371676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).