3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione

C20H16ClNO2 — CID 20917336

IUPAC3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cccc3c2CCCC3)c(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H16ClNO2/c21-14-10-8-13(9-11-14)17-18(20(24)19(17)23)22-16-7-3-5-12-4-1-2-6-15(12)16/h3,5,7-11,22H,1-2,4,6H2
InChIKeySCXVCIASGPVXMS-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.23
Rot. Bonds3

About 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione

3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 20917336) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID20917336
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cccc3c2CCCC3)c(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H16ClNO2/c21-14-10-8-13(9-11-14)17-18(20(24)19(17)23)22-16-7-3-5-12-4-1-2-6-15(12)16/h3,5,7-11,22H,1-2,4,6H2
InChIKeySCXVCIASGPVXMS-UHFFFAOYSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione (CID 20917336) is 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2cccc3c2CCCC3)c(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SCXVCIASGPVXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c21-14-10-8-13(9-11-14)17-18(20(24)19(17)23)22-16-7-3-5-12-4-1-2-6-15(12)16/h3,5,7-11,22H,1-2,4,6H2.
What are the key properties of 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione?
3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 337.81 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).