7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C20H20ClNO5 — CID 69167864

IUPAC7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCC(C)(C)NC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1Cl
InChIInChI=1S/C20H20ClNO5/c1-20(2,3)22-18(23)13-5-4-11(9-15(13)21)12-8-14(19(24)25)17-16(10-12)26-6-7-27-17/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyKVYOLVDZQZPFKA-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.00
Rot. Bonds3

About 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69167864) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69167864
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCC(C)(C)NC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1Cl
InChIInChI=1S/C20H20ClNO5/c1-20(2,3)22-18(23)13-5-4-11(9-15(13)21)12-8-14(19(24)25)17-16(10-12)26-6-7-27-17/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyKVYOLVDZQZPFKA-UHFFFAOYSA-N
XLogP4.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69167864) is 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CC(C)(C)NC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1Cl.
What is the InChIKey of 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is KVYOLVDZQZPFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-20(2,3)22-18(23)13-5-4-11(9-15(13)21)12-8-14(19(24)25)17-16(10-12)26-6-7-27-17/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 389.84 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69167864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).