cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid

C28H29NO4 — CID 155451798

IUPACcis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)c1c(C)cc(OCCc2ccccc2)cc1C
InChIInChI=1S/C28H29NO4/c1-17-9-10-21(23-16-24(23)28(31)32)15-25(17)29-27(30)26-18(2)13-22(14-19(26)3)33-12-11-20-7-5-4-6-8-20/h4-10,13-15,23-24H,11-12,16H2,1-3H3,(H,29,30)(H,31,32)/t23-,24-/m1/s1
InChIKeyXTSCCRDDFWZFBJ-DNQXCXABSA-N
MW443.54 g/mol
LogP5.67
Rot. Bonds8

About cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 155451798) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID155451798
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namecis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)c1c(C)cc(OCCc2ccccc2)cc1C
InChIInChI=1S/C28H29NO4/c1-17-9-10-21(23-16-24(23)28(31)32)15-25(17)29-27(30)26-18(2)13-22(14-19(26)3)33-12-11-20-7-5-4-6-8-20/h4-10,13-15,23-24H,11-12,16H2,1-3H3,(H,29,30)(H,31,32)/t23-,24-/m1/s1
InChIKeyXTSCCRDDFWZFBJ-DNQXCXABSA-N
XLogP5.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451534
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451853
cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155748127
3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 175732734
3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 155451518
N-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-4-[2-(2-fluorophenyl)ethoxy]-2,6-dimethylbenzamide
CID 175747505
N-(2,5-dimethylphenyl)-2-(2-phenylethoxy)benzamide
CID 19628089
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 175195192

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid (CID 155451798) is cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid is Cc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)c1c(C)cc(OCCc2ccccc2)cc1C.
What is the InChIKey of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XTSCCRDDFWZFBJ-DNQXCXABSA-N. The full InChI is InChI=1S/C28H29NO4/c1-17-9-10-21(23-16-24(23)28(31)32)15-25(17)29-27(30)26-18(2)13-22(14-19(26)3)33-12-11-20-7-5-4-6-8-20/h4-10,13-15,23-24H,11-12,16H2,1-3H3,(H,29,30)(H,31,32)/t23-,24-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155451798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).