6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one

C24H22ClNO4 — CID 3766898

IUPAC6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccccc34)c(Cl)cc12
InChIInChI=1S/C24H22ClNO4/c1-4-7-15-10-23(28)30-21-12-22(18(25)11-17(15)21)29-13-20(27)24-14(2)26(3)19-9-6-5-8-16(19)24/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyKIKGNYJEFRFFDX-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.46
Rot. Bonds6

About 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one

6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one (PubChem CID 3766898) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
PubChem CID3766898
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccccc34)c(Cl)cc12
InChIInChI=1S/C24H22ClNO4/c1-4-7-15-10-23(28)30-21-12-22(18(25)11-17(15)21)29-13-20(27)24-14(2)26(3)19-9-6-5-8-16(19)24/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyKIKGNYJEFRFFDX-UHFFFAOYSA-N
XLogP5.46
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile
CID 55312171
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(4-methylphenyl)acetamide
CID 2207766

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one (CID 3766898) is 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCC(=O)c3c(C)n(C)c4ccccc34)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one?
The InChIKey is KIKGNYJEFRFFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-4-7-15-10-23(28)30-21-12-22(18(25)11-17(15)21)29-13-20(27)24-14(2)26(3)19-9-6-5-8-16(19)24/h5-6,8-12H,4,7,13H2,1-3H3.
What are the key properties of 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one?
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one has a molecular weight of 423.90 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one is sourced from PubChem (CID 3766898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).