3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione

C20H16ClNO4 — CID 20917348

IUPAC3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(-c2ccc(Cl)cc2)c(=O)c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16ClNO4/c1-11(13-4-7-15-16(10-13)26-9-8-25-15)22-18-17(19(23)20(18)24)12-2-5-14(21)6-3-12/h2-7,10-11,22H,8-9H2,1H3
InChIKeyYKZAYXHBFIGOFI-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.55
Rot. Bonds4

About 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione

3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 20917348) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID20917348
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(-c2ccc(Cl)cc2)c(=O)c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16ClNO4/c1-11(13-4-7-15-16(10-13)26-9-8-25-15)22-18-17(19(23)20(18)24)12-2-5-14(21)6-3-12/h2-7,10-11,22H,8-9H2,1H3
InChIKeyYKZAYXHBFIGOFI-UHFFFAOYSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 92686803
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444
(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
N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 9348108
2,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 92547466
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione (CID 20917348) is 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione is CC(Nc1c(-c2ccc(Cl)cc2)c(=O)c1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is YKZAYXHBFIGOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-11(13-4-7-15-16(10-13)26-9-8-25-15)22-18-17(19(23)20(18)24)12-2-5-14(21)6-3-12/h2-7,10-11,22H,8-9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 369.80 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).