3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione

C24H16ClNO5 — CID 142659013

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc3c(c2)OCO3)c(-c2ccc(Cl)cc2Oc2ccccc2)c1=O
InChIInChI=1S/C24H16ClNO5/c25-15-7-8-17(19(11-15)31-16-4-2-1-3-5-16)21-22(24(28)23(21)27)26-12-14-6-9-18-20(10-14)30-13-29-18/h1-11,26H,12-13H2
InChIKeyMZFUCCUOJQONAZ-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.74
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione

3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 142659013) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID142659013
Molecular FormulaC24H16ClNO5
Molecular Weight433.85 g/mol
Exact Mass433.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc3c(c2)OCO3)c(-c2ccc(Cl)cc2Oc2ccccc2)c1=O
InChIInChI=1S/C24H16ClNO5/c25-15-7-8-17(19(11-15)31-16-4-2-1-3-5-16)21-22(24(28)23(21)27)26-12-14-6-9-18-20(10-14)30-13-29-18/h1-11,26H,12-13H2
InChIKeyMZFUCCUOJQONAZ-UHFFFAOYSA-N
XLogP4.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550260
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one
CID 90647130
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
CID 62905244
4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde
CID 53370426
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenoxybenzamide
CID 27761128
phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate
CID 140967749

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione (CID 142659013) is 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc3c(c2)OCO3)c(-c2ccc(Cl)cc2Oc2ccccc2)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is MZFUCCUOJQONAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO5/c25-15-7-8-17(19(11-15)31-16-4-2-1-3-5-16)21-22(24(28)23(21)27)26-12-14-6-9-18-20(10-14)30-13-29-18/h1-11,26H,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 433.85 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).