6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

C25H23ClN2O7 — CID 41057980

IUPAC6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(Cl)cc12
InChIInChI=1S/C25H23ClN2O7/c1-15-10-24(30)35-20-12-21(17(26)11-16(15)20)33-14-23(29)27-6-8-28(9-7-27)25(31)22-13-32-18-4-2-3-5-19(18)34-22/h2-5,10-12,22H,6-9,13-14H2,1H3/t22-/m0/s1
InChIKeyUELNDPRFZABAHT-QFIPXVFZSA-N
MW498.92 g/mol
LogP2.64
Rot. Bonds4

About 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 41057980) has the molecular formula C25H23ClN2O7 and a molecular weight of 498.92 g/mol. Its IUPAC name is 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID41057980
Molecular FormulaC25H23ClN2O7
Molecular Weight498.92 g/mol
Exact Mass498.12
IUPAC Name6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(Cl)cc12
InChIInChI=1S/C25H23ClN2O7/c1-15-10-24(30)35-20-12-21(17(26)11-16(15)20)33-14-23(29)27-6-8-28(9-7-27)25(31)22-13-32-18-4-2-3-5-19(18)34-22/h2-5,10-12,22H,6-9,13-14H2,1H3/t22-/m0/s1
InChIKeyUELNDPRFZABAHT-QFIPXVFZSA-N
XLogP2.64
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
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CID 43033048
6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42986304
3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26012125
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30833951
6-chloro-4-methyl-7-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]chromen-2-one
CID 7953989
methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 41057980) is 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is UELNDPRFZABAHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23ClN2O7/c1-15-10-24(30)35-20-12-21(17(26)11-16(15)20)33-14-23(29)27-6-8-28(9-7-27)25(31)22-13-32-18-4-2-3-5-19(18)34-22/h2-5,10-12,22H,6-9,13-14H2,1H3/t22-/m0/s1.
What are the key properties of 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 498.92 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 41057980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).