7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C28H34N2O4 — CID 73401562

IUPAC7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccccc1N1CCN(CCOC2CCC3C(=O)C(c4ccccc4)=COC3C2)CC1
InChIInChI=1S/C28H34N2O4/c1-32-26-10-6-5-9-25(26)30-15-13-29(14-16-30)17-18-33-22-11-12-23-27(19-22)34-20-24(28(23)31)21-7-3-2-4-8-21/h2-10,20,22-23,27H,11-19H2,1H3
InChIKeyMGHFCPUTHKXUBN-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.01
Rot. Bonds7

About 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401562) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401562
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccccc1N1CCN(CCOC2CCC3C(=O)C(c4ccccc4)=COC3C2)CC1
InChIInChI=1S/C28H34N2O4/c1-32-26-10-6-5-9-25(26)30-15-13-29(14-16-30)17-18-33-22-11-12-23-27(19-22)34-20-24(28(23)31)21-7-3-2-4-8-21/h2-10,20,22-23,27H,11-19H2,1H3
InChIKeyMGHFCPUTHKXUBN-UHFFFAOYSA-N
XLogP4.01
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401798
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-phenyl-1,3-oxazolidin-2-one
CID 19811491
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-phenylpyridin-2-one
CID 98040637
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
1-[1-(2-methoxyethyl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 91811532

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401562) is 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccccc1N1CCN(CCOC2CCC3C(=O)C(c4ccccc4)=COC3C2)CC1.
What is the InChIKey of 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is MGHFCPUTHKXUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-32-26-10-6-5-9-25(26)30-15-13-29(14-16-30)17-18-33-22-11-12-23-27(19-22)34-20-24(28(23)31)21-7-3-2-4-8-21/h2-10,20,22-23,27H,11-19H2,1H3.
What are the key properties of 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 462.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).