(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol

C20H17ClN2O4 — CID 142993401

IUPAC(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol
SMILESC=C(O/N=C/C=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.CO
InChIInChI=1S/C19H13ClN2O3.CH4O/c1-12(25-21-9-10-23)17-18(13-5-3-2-4-6-13)15-11-14(20)7-8-16(15)22-19(17)24;1-2/h2-11H,1H2,(H,22,24);2H,1H3/b21-9+;
InChIKeyMDCDJFNERAMCFI-CSFJJMQLSA-N
MW384.82 g/mol
LogP3.63
Rot. Bonds5

About (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol

(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol (PubChem CID 142993401) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol.

Molecular Properties

Compound Name(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol
PubChem CID142993401
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol
SMILESC=C(O/N=C/C=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.CO
InChIInChI=1S/C19H13ClN2O3.CH4O/c1-12(25-21-9-10-23)17-18(13-5-3-2-4-6-13)15-11-14(20)7-8-16(15)22-19(17)24;1-2/h2-11H,1H2,(H,22,24);2H,1H3/b21-9+;
InChIKeyMDCDJFNERAMCFI-CSFJJMQLSA-N
XLogP3.63
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[1-(propan-2-ylideneamino)oxyethenyl]-4-pyridin-2-yl-1H-quinolin-2-one
CID 142993430
6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-3-[1-[(E)-ethylideneamino]oxyethenyl]-4-[(E)-oct-4-en-4-yl]-1H-quinolin-2-one
CID 142993466
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 142993387
6-chloro-3-(dimethylamino)-4-phenyl-1H-quinolin-2-one
CID 3446328
N-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
CID 44561346
6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 86300874

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol?
The IUPAC name of (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol (CID 142993401) is (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol.
What is the SMILES notation for (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol?
The canonical SMILES for (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol is C=C(O/N=C/C=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.CO.
What is the InChIKey of (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol?
The InChIKey is MDCDJFNERAMCFI-CSFJJMQLSA-N. The full InChI is InChI=1S/C19H13ClN2O3.CH4O/c1-12(25-21-9-10-23)17-18(13-5-3-2-4-6-13)15-11-14(20)7-8-16(15)22-19(17)24;1-2/h2-11H,1H2,(H,22,24);2H,1H3/b21-9+;.
What are the key properties of (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol?
(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol has a molecular weight of 384.82 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol is sourced from PubChem (CID 142993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).