2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid

C33H36ClNO5 — CID 175656830

IUPAC2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCOc3ccc(C4CCCCC4)cc3)CC(=O)O)ccc2O1
InChIInChI=1S/C33H36ClNO5/c1-33(20-23-7-12-28(34)13-8-23)21-27-19-26(11-16-30(27)40-33)32(38)35(22-31(36)37)17-18-39-29-14-9-25(10-15-29)24-5-3-2-4-6-24/h7-16,19,24H,2-6,17-18,20-22H2,1H3,(H,36,37)
InChIKeyLRDHWJCYQQYMIN-UHFFFAOYSA-N
MW562.11 g/mol
LogP6.93
Rot. Bonds10

About 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid

2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid (PubChem CID 175656830) has the molecular formula C33H36ClNO5 and a molecular weight of 562.11 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid
PubChem CID175656830
Molecular FormulaC33H36ClNO5
Molecular Weight562.11 g/mol
Exact Mass561.23
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCOc3ccc(C4CCCCC4)cc3)CC(=O)O)ccc2O1
InChIInChI=1S/C33H36ClNO5/c1-33(20-23-7-12-28(34)13-8-23)21-27-19-26(11-16-30(27)40-33)32(38)35(22-31(36)37)17-18-39-29-14-9-25(10-15-29)24-5-3-2-4-6-24/h7-16,19,24H,2-6,17-18,20-22H2,1H3,(H,36,37)
InChIKeyLRDHWJCYQQYMIN-UHFFFAOYSA-N
XLogP6.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
CID 132780914
2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid
CID 110165294
2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110161436
2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 125021337
2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110161439
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-chlorophenyl)ethyl]amino]acetic acid
CID 124966212
2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768047
3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
CID 132780744
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid
CID 129457481
2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 132767639
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid (CID 175656830) is 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid is CC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCOc3ccc(C4CCCCC4)cc3)CC(=O)O)ccc2O1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid?
The InChIKey is LRDHWJCYQQYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClNO5/c1-33(20-23-7-12-28(34)13-8-23)21-27-19-26(11-16-30(27)40-33)32(38)35(22-31(36)37)17-18-39-29-14-9-25(10-15-29)24-5-3-2-4-6-24/h7-16,19,24H,2-6,17-18,20-22H2,1H3,(H,36,37).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid?
2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid has a molecular weight of 562.11 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-cyclohexylphenoxy)ethyl]amino]acetic acid is sourced from PubChem (CID 175656830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).