3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one

C28H26N2O4 — CID 4057650

IUPAC3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one
SMILESCOc1ccccc1N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C28H26N2O4/c1-19-11-13-20(14-12-19)25-21-7-3-4-8-22(21)28(32)34-26(25)27(31)30-17-15-29(16-18-30)23-9-5-6-10-24(23)33-2/h3-14H,15-18H2,1-2H3
InChIKeyZPAGBHGMKHQIFH-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.74
Rot. Bonds4

About 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one

3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one (PubChem CID 4057650) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one
PubChem CID4057650
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one
SMILESCOc1ccccc1N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C28H26N2O4/c1-19-11-13-20(14-12-19)25-21-7-3-4-8-22(21)28(32)34-26(25)27(31)30-17-15-29(16-18-30)23-9-5-6-10-24(23)33-2/h3-14H,15-18H2,1-2H3
InChIKeyZPAGBHGMKHQIFH-UHFFFAOYSA-N
XLogP4.74
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

AR-C-239
CID 609483
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
GR-103691
CID 4302960
4-[4-[[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 10718709
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 10939167
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-9H-fluorene-2-carboxamide
CID 11676873
4-[(4-methylphenyl)carbonyl]-2-phenyl-2H-1,4-benzoxazin-3(4H)-one
CID 5157550
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
2-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-6,8-dimethyl-4H-chromen-4-one
CID 4970947
6-Iodo-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10053353
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10693778

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one (CID 4057650) is 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one is COc1ccccc1N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one?
The InChIKey is ZPAGBHGMKHQIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-19-11-13-20(14-12-19)25-21-7-3-4-8-22(21)28(32)34-26(25)27(31)30-17-15-29(16-18-30)23-9-5-6-10-24(23)33-2/h3-14H,15-18H2,1-2H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one?
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one has a molecular weight of 454.53 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)isochromen-1-one is sourced from PubChem (CID 4057650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).