3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

C23H22ClNO4 — CID 39138075

IUPAC3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCCc4cc(Cl)ccc43)c(=O)oc2c1
InChIInChI=1S/C23H22ClNO4/c1-14-18-7-6-17(28-2)13-21(18)29-23(27)19(14)8-10-22(26)25-11-3-4-15-12-16(24)5-9-20(15)25/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3
InChIKeyNPBGYMNJXRPARN-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.68
Rot. Bonds4

About 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 39138075) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
PubChem CID39138075
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCCc4cc(Cl)ccc43)c(=O)oc2c1
InChIInChI=1S/C23H22ClNO4/c1-14-18-7-6-17(28-2)13-21(18)29-23(27)19(14)8-10-22(26)25-11-3-4-15-12-16(24)5-9-20(15)25/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3
InChIKeyNPBGYMNJXRPARN-UHFFFAOYSA-N
XLogP4.68
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
CID 119593452
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 97255770
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55839692

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (CID 39138075) is 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(CCC(=O)N3CCCc4cc(Cl)ccc43)c(=O)oc2c1.
What is the InChIKey of 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is NPBGYMNJXRPARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-14-18-7-6-17(28-2)13-21(18)29-23(27)19(14)8-10-22(26)25-11-3-4-15-12-16(24)5-9-20(15)25/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3.
What are the key properties of 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 411.89 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 39138075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).