(2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide

C20H16F2N2O5 — CID 143751589

IUPAC(2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)[C@@H](C(N)=O)c2cc(=O)c3cc(OC(F)F)ccc3[nH]2)cc1
InChIInChI=1S/C20H16F2N2O5/c1-28-11-4-2-10(3-5-11)18(26)17(19(23)27)15-9-16(25)13-8-12(29-20(21)22)6-7-14(13)24-15/h2-9,17,20H,1H3,(H2,23,27)(H,24,25)/t17-/m0/s1
InChIKeyDTDGSEHGWNUMOO-KRWDZBQOSA-N
MW402.35 g/mol
LogP2.59
Rot. Bonds7

About (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide

(2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 143751589) has the molecular formula C20H16F2N2O5 and a molecular weight of 402.35 g/mol. Its IUPAC name is (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide
PubChem CID143751589
Molecular FormulaC20H16F2N2O5
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name(2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)[C@@H](C(N)=O)c2cc(=O)c3cc(OC(F)F)ccc3[nH]2)cc1
InChIInChI=1S/C20H16F2N2O5/c1-28-11-4-2-10(3-5-11)18(26)17(19(23)27)15-9-16(25)13-8-12(29-20(21)22)6-7-14(13)24-15/h2-9,17,20H,1H3,(H2,23,27)(H,24,25)/t17-/m0/s1
InChIKeyDTDGSEHGWNUMOO-KRWDZBQOSA-N
XLogP2.59
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-6-(difluoromethoxy)-1H-quinolin-4-one
CID 63358135
6-(difluoromethoxy)-2-ethyl-1H-quinolin-4-one
CID 43668344
2-(6-methoxy-4-oxo-1H-quinolin-2-yl)acetamide
CID 25174598
2-(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylic acid
CID 13421655
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209376
4-methoxy-N-(2-methyl-4-oxo-1H-quinolin-6-yl)benzamide
CID 39849013
5-methoxy-3-propan-2-yloxy-1H-indole-2-carboxamide
CID 10753063
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507040
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide (CID 143751589) is (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide is COc1ccc(C(=O)[C@@H](C(N)=O)c2cc(=O)c3cc(OC(F)F)ccc3[nH]2)cc1.
What is the InChIKey of (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide?
The InChIKey is DTDGSEHGWNUMOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F2N2O5/c1-28-11-4-2-10(3-5-11)18(26)17(19(23)27)15-9-16(25)13-8-12(29-20(21)22)6-7-14(13)24-15/h2-9,17,20H,1H3,(H2,23,27)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide?
(2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 402.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(difluoromethoxy)-4-oxo-1H-quinolin-2-yl]-3-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 143751589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).