2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid

C18H15ClO6 — CID 150604895

IUPAC2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)C(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15ClO6/c19-12-4-1-10(2-5-12)15(17(20)21)16(18(22)23)11-3-6-13-14(9-11)25-8-7-24-13/h1-6,9,15-16H,7-8H2,(H,20,21)(H,22,23)
InChIKeyISQXPPKXCRFFRA-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.15
Rot. Bonds5

About 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid

2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid (PubChem CID 150604895) has the molecular formula C18H15ClO6 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
PubChem CID150604895
Molecular FormulaC18H15ClO6
Molecular Weight362.77 g/mol
Exact Mass362.06
IUPAC Name2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)C(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15ClO6/c19-12-4-1-10(2-5-12)15(17(20)21)16(18(22)23)11-3-6-13-14(9-11)25-8-7-24-13/h1-6,9,15-16H,7-8H2,(H,20,21)(H,22,23)
InChIKeyISQXPPKXCRFFRA-UHFFFAOYSA-N
XLogP3.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 60723599
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840014
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 60990813

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid (CID 150604895) is 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid is O=C(O)C(c1ccc(Cl)cc1)C(C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid?
The InChIKey is ISQXPPKXCRFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO6/c19-12-4-1-10(2-5-12)15(17(20)21)16(18(22)23)11-3-6-13-14(9-11)25-8-7-24-13/h1-6,9,15-16H,7-8H2,(H,20,21)(H,22,23).
What are the key properties of 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid?
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid has a molecular weight of 362.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid is sourced from PubChem (CID 150604895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).