7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C18H17NO5 — CID 69166338

IUPAC7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCC(=O)NCc1cccc(-c2cc3c(c(C(=O)O)c2)OCCO3)c1
InChIInChI=1S/C18H17NO5/c1-11(20)19-10-12-3-2-4-13(7-12)14-8-15(18(21)22)17-16(9-14)23-5-6-24-17/h2-4,7-9H,5-6,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyRJHJNPRDFBYIBM-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.46
Rot. Bonds4

About 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69166338) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69166338
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCC(=O)NCc1cccc(-c2cc3c(c(C(=O)O)c2)OCCO3)c1
InChIInChI=1S/C18H17NO5/c1-11(20)19-10-12-3-2-4-13(7-12)14-8-15(18(21)22)17-16(9-14)23-5-6-24-17/h2-4,7-9H,5-6,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyRJHJNPRDFBYIBM-UHFFFAOYSA-N
XLogP2.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69166338) is 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CC(=O)NCc1cccc(-c2cc3c(c(C(=O)O)c2)OCCO3)c1.
What is the InChIKey of 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is RJHJNPRDFBYIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11(20)19-10-12-3-2-4-13(7-12)14-8-15(18(21)22)17-16(9-14)23-5-6-24-17/h2-4,7-9H,5-6,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(acetamidomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69166338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).