3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane

C123H148N14O11 — CID 162052999

IUPAC3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
SMILESC.C.C=C(CC)OCN1C(=C)Oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.C=C(CC)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21.C=C(CC)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21.C=C(CC)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/2C31H38N4O3.C30H33N3O2.C29H31N3O3.2CH4/c2*1-3-24(2)38-23-35-30(36)16-14-26-13-15-29(32-31(26)35)37-22-7-6-17-33-18-20-34(21-19-33)28-12-8-10-25-9-4-5-11-27(25)28;1-4-23(2)34-22-33-24(3)35-30-28(14-9-15-29(30)33)32-18-16-31(17-19-32)21-25-10-8-13-27(20-25)26-11-6-5-7-12-26;1-3-22(2)34-21-32-27-14-8-13-26(28(27)35-29(32)33)31-17-15-30(16-18-31)20-23-9-7-12-25(19-23)24-10-5-4-6-11-24;;/h2*4-5,8-13,15H,2-3,6-7,14,16-23H2,1H3;5-15,20H,2-4,16-19,21-22H2,1H3;4-14,19H,2-3,15-18,20-21H2,1H3;2*1H4
InChIKeyYYUIXLNUVFMGDK-UHFFFAOYSA-N
MW1998.62 g/mol
LogP23.78
Rot. Bonds38

About 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane

3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane (PubChem CID 162052999) has the molecular formula C123H148N14O11 and a molecular weight of 1998.62 g/mol. Its IUPAC name is 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane.

Molecular Properties

Compound Name3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
PubChem CID162052999
Molecular FormulaC123H148N14O11
Molecular Weight1998.62 g/mol
Exact Mass1997.15
IUPAC Name3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
SMILESC.C.C=C(CC)OCN1C(=C)Oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.C=C(CC)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21.C=C(CC)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21.C=C(CC)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/2C31H38N4O3.C30H33N3O2.C29H31N3O3.2CH4/c2*1-3-24(2)38-23-35-30(36)16-14-26-13-15-29(32-31(26)35)37-22-7-6-17-33-18-20-34(21-19-33)28-12-8-10-25-9-4-5-11-27(25)28;1-4-23(2)34-22-33-24(3)35-30-28(14-9-15-29(30)33)32-18-16-31(17-19-32)21-25-10-8-13-27(20-25)26-11-6-5-7-12-26;1-3-22(2)34-21-32-27-14-8-13-26(28(27)35-29(32)33)31-17-15-30(16-18-31)20-23-9-7-12-25(19-23)24-10-5-4-6-11-24;;/h2*4-5,8-13,15H,2-3,6-7,14,16-23H2,1H3;5-15,20H,2-4,16-19,21-22H2,1H3;4-14,19H,2-3,15-18,20-21H2,1H3;2*1H4
InChIKeyYYUIXLNUVFMGDK-UHFFFAOYSA-N
XLogP23.78
TPSA195.31 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.62
LogP ≤ 523.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
The IUPAC name of 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane (CID 162052999) is 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane.
What is the SMILES notation for 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
The canonical SMILES for 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane is C.C.C=C(CC)OCN1C(=C)Oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.C=C(CC)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21.C=C(CC)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21.C=C(CC)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.
What is the InChIKey of 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
The InChIKey is YYUIXLNUVFMGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H38N4O3.C30H33N3O2.C29H31N3O3.2CH4/c2*1-3-24(2)38-23-35-30(36)16-14-26-13-15-29(32-31(26)35)37-22-7-6-17-33-18-20-34(21-19-33)28-12-8-10-25-9-4-5-11-27(25)28;1-4-23(2)34-22-33-24(3)35-30-28(14-9-15-29(30)33)32-18-16-31(17-19-32)21-25-10-8-13-27(20-25)26-11-6-5-7-12-26;1-3-22(2)34-21-32-27-14-8-13-26(28(27)35-29(32)33)31-17-15-30(16-18-31)20-23-9-7-12-25(19-23)24-10-5-4-6-11-24;;/h2*4-5,8-13,15H,2-3,6-7,14,16-23H2,1H3;5-15,20H,2-4,16-19,21-22H2,1H3;4-14,19H,2-3,15-18,20-21H2,1H3;2*1H4.
What are the key properties of 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane has a molecular weight of 1998.62 g/mol, XLogP of 23.78, 38 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-1-en-2-yloxymethyl)-2-methylidene-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazole;bis(1-(but-1-en-2-yloxymethyl)-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-2-one);3-(but-1-en-2-yloxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane is sourced from PubChem (CID 162052999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).