1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid

C61H57BrN2O8 — CID 159483758

IUPAC1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccc(O)cc2)cc1.Cc1cccc(CBr)c1.Cc1cccc(COc2ccc(-c3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)cc2)c1
InChIInChI=1S/C30H27NO4.C23H21NO4.C8H9Br/c1-21-6-5-9-23(18-21)20-35-27-16-14-25(15-17-27)24-10-12-26(13-11-24)29(32)31-28(30(33)34)19-22-7-3-2-4-8-22;1-28-23(27)21(15-16-5-3-2-4-6-16)24-22(26)19-9-7-17(8-10-19)18-11-13-20(25)14-12-18;1-7-3-2-4-8(5-7)6-9/h2-18,28H,19-20H2,1H3,(H,31,32)(H,33,34);2-14,21,25H,15H2,1H3,(H,24,26);2-5H,6H2,1H3
InChIKeyLXIDJUUFJLLFHD-UHFFFAOYSA-N
MW1026.04 g/mol
LogP12.13
Rot. Bonds16

About 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid

1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 159483758) has the molecular formula C61H57BrN2O8 and a molecular weight of 1026.04 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID159483758
Molecular FormulaC61H57BrN2O8
Molecular Weight1026.04 g/mol
Exact Mass1024.33
IUPAC Name1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccc(O)cc2)cc1.Cc1cccc(CBr)c1.Cc1cccc(COc2ccc(-c3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)cc2)c1
InChIInChI=1S/C30H27NO4.C23H21NO4.C8H9Br/c1-21-6-5-9-23(18-21)20-35-27-16-14-25(15-17-27)24-10-12-26(13-11-24)29(32)31-28(30(33)34)19-22-7-3-2-4-8-22;1-28-23(27)21(15-16-5-3-2-4-6-16)24-22(26)19-9-7-17(8-10-19)18-11-13-20(25)14-12-18;1-7-3-2-4-8(5-7)6-9/h2-18,28H,19-20H2,1H3,(H,31,32)(H,33,34);2-14,21,25H,15H2,1H3,(H,24,26);2-5H,6H2,1H3
InChIKeyLXIDJUUFJLLFHD-UHFFFAOYSA-N
XLogP12.13
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.04
LogP ≤ 512.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677437
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 59335752
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid (CID 159483758) is 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccc(O)cc2)cc1.Cc1cccc(CBr)c1.Cc1cccc(COc2ccc(-c3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)cc2)c1.
What is the InChIKey of 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LXIDJUUFJLLFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4.C23H21NO4.C8H9Br/c1-21-6-5-9-23(18-21)20-35-27-16-14-25(15-17-27)24-10-12-26(13-11-24)29(32)31-28(30(33)34)19-22-7-3-2-4-8-22;1-28-23(27)21(15-16-5-3-2-4-6-16)24-22(26)19-9-7-17(8-10-19)18-11-13-20(25)14-12-18;1-7-3-2-4-8(5-7)6-9/h2-18,28H,19-20H2,1H3,(H,31,32)(H,33,34);2-14,21,25H,15H2,1H3,(H,24,26);2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1026.04 g/mol, XLogP of 12.13, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 159483758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).