4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol

C20H19ClN2O2S2 — CID 3103758

IUPAC4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol
SMILESCCOc1ccc2c(c1)-c1c(ss/c1=N\c1cc(Cl)ccc1O)C(C)(C)N2
InChIInChI=1S/C20H19ClN2O2S2/c1-4-25-12-6-7-14-13(10-12)17-18(20(2,3)23-14)26-27-19(17)22-15-9-11(21)5-8-16(15)24/h5-10,23-24H,4H2,1-3H3/b22-19-
InChIKeyYWCPOXBJOWPTDW-QOCHGBHMSA-N
MW418.97 g/mol
LogP6.13
Rot. Bonds3

About 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol

4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol (PubChem CID 3103758) has the molecular formula C20H19ClN2O2S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol
PubChem CID3103758
Molecular FormulaC20H19ClN2O2S2
Molecular Weight418.97 g/mol
Exact Mass418.06
IUPAC Name4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol
SMILESCCOc1ccc2c(c1)-c1c(ss/c1=N\c1cc(Cl)ccc1O)C(C)(C)N2
InChIInChI=1S/C20H19ClN2O2S2/c1-4-25-12-6-7-14-13(10-12)17-18(20(2,3)23-14)26-27-19(17)22-15-9-11(21)5-8-16(15)24/h5-10,23-24H,4H2,1-3H3/b22-19-
InChIKeyYWCPOXBJOWPTDW-QOCHGBHMSA-N
XLogP6.13
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol?
The IUPAC name of 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol (CID 3103758) is 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol.
What is the SMILES notation for 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol?
The canonical SMILES for 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol is CCOc1ccc2c(c1)-c1c(ss/c1=N\c1cc(Cl)ccc1O)C(C)(C)N2.
What is the InChIKey of 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol?
The InChIKey is YWCPOXBJOWPTDW-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H19ClN2O2S2/c1-4-25-12-6-7-14-13(10-12)17-18(20(2,3)23-14)26-27-19(17)22-15-9-11(21)5-8-16(15)24/h5-10,23-24H,4H2,1-3H3/b22-19-.
What are the key properties of 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol?
4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol has a molecular weight of 418.97 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenol is sourced from PubChem (CID 3103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).