4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

C29H31NO6 — CID 143314079

IUPAC4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(CC(=O)Nc2ccc(-c3ccc(C(=O)CC(C)(C)C(=O)O)cc3)cc2)cc1OC
InChIInChI=1S/C29H31NO6/c1-5-36-25-15-6-19(16-26(25)35-4)17-27(32)30-23-13-11-21(12-14-23)20-7-9-22(10-8-20)24(31)18-29(2,3)28(33)34/h6-16H,5,17-18H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyASALYNHJSSYKOQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.63
Rot. Bonds11

About 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 143314079) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID143314079
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(CC(=O)Nc2ccc(-c3ccc(C(=O)CC(C)(C)C(=O)O)cc3)cc2)cc1OC
InChIInChI=1S/C29H31NO6/c1-5-36-25-15-6-19(16-26(25)35-4)17-27(32)30-23-13-11-21(12-14-23)20-7-9-22(10-8-20)24(31)18-29(2,3)28(33)34/h6-16H,5,17-18H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyASALYNHJSSYKOQ-UHFFFAOYSA-N
XLogP5.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic 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

4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
2-[4-[(4-ethoxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5187381
3-(4-ethoxy-3-methoxyphenyl)-N-(4-iodophenyl)propanamide
CID 19221776
4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727267
N-(4-ethoxy-3-methoxyphenyl)-2-(4-phenylphenoxy)acetamide
CID 9100487
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
2-[[2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224501
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221846

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 143314079) is 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is CCOc1ccc(CC(=O)Nc2ccc(-c3ccc(C(=O)CC(C)(C)C(=O)O)cc3)cc2)cc1OC.
What is the InChIKey of 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ASALYNHJSSYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-5-36-25-15-6-19(16-26(25)35-4)17-27(32)30-23-13-11-21(12-14-23)20-7-9-22(10-8-20)24(31)18-29(2,3)28(33)34/h6-16H,5,17-18H2,1-4H3,(H,30,32)(H,33,34).
What are the key properties of 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 489.57 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2-(4-ethoxy-3-methoxyphenyl)acetyl]amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 143314079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).