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

C37H32BrNO4 — CID 10416615

IUPACmethyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
SMILESCOC(=O)C(Cc1cc(OCc2ccccc2)c(OC)cc1Br)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H32BrNO4/c1-41-34-23-32(38)26(22-35(34)43-24-25-13-5-3-6-14-25)21-33(36(40)42-2)39-37(27-15-7-4-8-16-27)30-19-11-9-17-28(30)29-18-10-12-20-31(29)37/h3-20,22-23,33,39H,21,24H2,1-2H3
InChIKeyIOSRRDWYVHHKIX-UHFFFAOYSA-N
MW634.57 g/mol
LogP7.68
Rot. Bonds10

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

methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate (PubChem CID 10416615) has the molecular formula C37H32BrNO4 and a molecular weight of 634.57 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
PubChem CID10416615
Molecular FormulaC37H32BrNO4
Molecular Weight634.57 g/mol
Exact Mass633.15
IUPAC Namemethyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
SMILESCOC(=O)C(Cc1cc(OCc2ccccc2)c(OC)cc1Br)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H32BrNO4/c1-41-34-23-32(38)26(22-35(34)43-24-25-13-5-3-6-14-25)21-33(36(40)42-2)39-37(27-15-7-4-8-16-27)30-19-11-9-17-28(30)29-18-10-12-20-31(29)37/h3-20,22-23,33,39H,21,24H2,1-2H3
InChIKeyIOSRRDWYVHHKIX-UHFFFAOYSA-N
XLogP7.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 10371676
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 10627351
(2S)-3-(2-bromophenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 10390602
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 66534458
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
1-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)pentan-3-amine
CID 126483906
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate?
The IUPAC name of methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate (CID 10416615) is methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate?
The canonical SMILES for methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate is COC(=O)C(Cc1cc(OCc2ccccc2)c(OC)cc1Br)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate?
The InChIKey is IOSRRDWYVHHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrNO4/c1-41-34-23-32(38)26(22-35(34)43-24-25-13-5-3-6-14-25)21-33(36(40)42-2)39-37(27-15-7-4-8-16-27)30-19-11-9-17-28(30)29-18-10-12-20-31(29)37/h3-20,22-23,33,39H,21,24H2,1-2H3.
What are the key properties of methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate?
methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate has a molecular weight of 634.57 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate is sourced from PubChem (CID 10416615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).