8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one

C31H32N2O3 — CID 19972634

IUPAC8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CC/C=C/c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N2O3/c1-23-29(34)26-15-10-14-25(31(26)36-30(23)24-11-4-3-5-12-24)13-8-9-18-32-19-21-33(22-20-32)27-16-6-7-17-28(27)35-2/h3-8,10-17H,9,18-22H2,1-2H3/b13-8+
InChIKeyXIRPNHGMMUAPCN-MDWZMJQESA-N
MW480.61 g/mol
LogP6.00
Rot. Bonds7

About 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one

8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 19972634) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one
PubChem CID19972634
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CC/C=C/c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N2O3/c1-23-29(34)26-15-10-14-25(31(26)36-30(23)24-11-4-3-5-12-24)13-8-9-18-32-19-21-33(22-20-32)27-16-6-7-17-28(27)35-2/h3-8,10-17H,9,18-22H2,1-2H3/b13-8+
InChIKeyXIRPNHGMMUAPCN-MDWZMJQESA-N
XLogP6.00
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfinylmethyl]-3-methyl-2-phenylchromen-4-one
CID 19972628
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]-3-methyl-2-phenylchromen-4-one
CID 10459669
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl-methylamino]-3-methyl-2-phenylchromen-4-one;hydrochloride
CID 172775012
8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one
CID 19972462
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(3-methyl-4-oxo-2-phenylchromen-8-yl)propanamide
CID 19972665
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride
CID 67714452
N-acetyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972425
8-[(E)-4-hydroxybut-1-enyl]-3-methyl-2-phenylchromen-4-one
CID 19972682
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-3,5-dimethyl-2-phenylchromen-4-one
CID 67714753
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-sulfanylidenebutyl]-3-methyl-2-phenylchromen-4-one
CID 174295064
bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate
CID 173328171
8-[4-(1,3-dioxolan-2-yl)but-1-enyl]-3-methyl-2-phenylchromen-4-one
CID 67715075

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one (CID 19972634) is 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one is COc1ccccc1N1CCN(CC/C=C/c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one?
The InChIKey is XIRPNHGMMUAPCN-MDWZMJQESA-N. The full InChI is InChI=1S/C31H32N2O3/c1-23-29(34)26-15-10-14-25(31(26)36-30(23)24-11-4-3-5-12-24)13-8-9-18-32-19-21-33(22-20-32)27-16-6-7-17-28(27)35-2/h3-8,10-17H,9,18-22H2,1-2H3/b13-8+.
What are the key properties of 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one?
8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 480.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-1-enyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 19972634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).