8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one

C27H23ClN2O3 — CID 26696208

IUPAC8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cccc2c1=O
InChIInChI=1S/C27H23ClN2O3/c1-18-24(31)22-11-6-12-23(26(22)33-25(18)19-7-3-2-4-8-19)27(32)30-15-13-29(14-16-30)21-10-5-9-20(28)17-21/h2-12,17H,13-16H2,1H3
InChIKeyKPUSBHQSHZUMQH-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.38
Rot. Bonds3

About 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one

8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 26696208) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
PubChem CID26696208
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cccc2c1=O
InChIInChI=1S/C27H23ClN2O3/c1-18-24(31)22-11-6-12-23(26(22)33-25(18)19-7-3-2-4-8-19)27(32)30-15-13-29(14-16-30)21-10-5-9-20(28)17-21/h2-12,17H,13-16H2,1H3
InChIKeyKPUSBHQSHZUMQH-UHFFFAOYSA-N
XLogP5.38
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
8-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 32769378
7-amino-2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 166242478
N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 29479515
8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166195760
[4-(3-chlorophenyl)piperazin-1-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 11360631
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110692830
3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride
CID 19972376
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 1221111
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one (CID 26696208) is 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one is Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cccc2c1=O.
What is the InChIKey of 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one?
The InChIKey is KPUSBHQSHZUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-18-24(31)22-11-6-12-23(26(22)33-25(18)19-7-3-2-4-8-19)27(32)30-15-13-29(14-16-30)21-10-5-9-20(28)17-21/h2-12,17H,13-16H2,1H3.
What are the key properties of 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one?
8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 458.95 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 26696208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).