2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid

C26H24ClNO5 — CID 72710547

IUPAC2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccc4c(c3)OCCO4)cc2C(=O)O)cc1
InChIInChI=1S/C26H24ClNO5/c1-26(2,3)17-7-4-15(5-8-17)24(29)28-21-14-20(27)18(13-19(21)25(30)31)16-6-9-22-23(12-16)33-11-10-32-22/h4-9,12-14H,10-11H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYPTUEEABKMTNNC-UHFFFAOYSA-N
MW465.93 g/mol
LogP6.03
Rot. Bonds4

About 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid (PubChem CID 72710547) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
PubChem CID72710547
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccc4c(c3)OCCO4)cc2C(=O)O)cc1
InChIInChI=1S/C26H24ClNO5/c1-26(2,3)17-7-4-15(5-8-17)24(29)28-21-14-20(27)18(13-19(21)25(30)31)16-6-9-22-23(12-16)33-11-10-32-22/h4-9,12-14H,10-11H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYPTUEEABKMTNNC-UHFFFAOYSA-N
XLogP6.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic 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

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid
CID 71306385
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
CID 71307927
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
CID 72710540
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
4-(3-chloro-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 11245549
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid (CID 72710547) is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccc4c(c3)OCCO4)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
The InChIKey is YPTUEEABKMTNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-26(2,3)17-7-4-15(5-8-17)24(29)28-21-14-20(27)18(13-19(21)25(30)31)16-6-9-22-23(12-16)33-11-10-32-22/h4-9,12-14H,10-11H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid has a molecular weight of 465.93 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid is sourced from PubChem (CID 72710547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).