4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid

C24H20ClNO6 — CID 14882837

IUPAC4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN(C(=O)c2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClNO6/c25-18-5-7-19(8-6-18)26(23(27)17-4-11-21-22(14-17)32-15-31-21)12-1-13-30-20-9-2-16(3-10-20)24(28)29/h2-11,14H,1,12-13,15H2,(H,28,29)
InChIKeyRLQJPUMIEWWVNC-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.88
Rot. Bonds8

About 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid

4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid (PubChem CID 14882837) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid
PubChem CID14882837
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN(C(=O)c2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClNO6/c25-18-5-7-19(8-6-18)26(23(27)17-4-11-21-22(14-17)32-15-31-21)12-1-13-30-20-9-2-16(3-10-20)24(28)29/h2-11,14H,1,12-13,15H2,(H,28,29)
InChIKeyRLQJPUMIEWWVNC-UHFFFAOYSA-N
XLogP4.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
CID 14882890
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide
CID 47929884
N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 154255142
(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
CID 110177371
phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate
CID 140967749
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 17444810
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385

Frequently Asked Questions

What is the IUPAC name of 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid (CID 14882837) is 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN(C(=O)c2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid?
The InChIKey is RLQJPUMIEWWVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO6/c25-18-5-7-19(8-6-18)26(23(27)17-4-11-21-22(14-17)32-15-31-21)12-1-13-30-20-9-2-16(3-10-20)24(28)29/h2-11,14H,1,12-13,15H2,(H,28,29).
What are the key properties of 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid?
4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid has a molecular weight of 453.88 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid is sourced from PubChem (CID 14882837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).