methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one

C110H100N8O14 — CID 158759201

About methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one

methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158759201) has the molecular formula C110H100N8O14 and a molecular weight of 1758.05 g/mol. Its IUPAC name is methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 158759201
• Molecular Formula: C110H100N8O14
• Molecular Weight: 1758.05 g/mol
• Exact Mass: 1756.74
• IUPAC Name: methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: C.C.C.CC(Oc1ccccc1COc1ccc(/C=C/c2ccc3ccccc3n2)cc1)C(=O)O.O=C(O)/C=C/c1ccccc1/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)COc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C1c2cc(OCc3ccc4ccccc4n3)ccc2CCC1Cc1cccc(-c2nn[nH]n2)c1
• InChI: InChI=1S/C28H23N5O2.C27H23NO4.C27H21NO3.C25H21NO5.3CH4/c34-27-21(14-18-4-3-6-22(15-18)28-30-32-33-31-28)9-8-19-11-13-24(16-25(19)27)35-17-23-12-10-20-5-1-2-7-26(20)29-23;1-19(27(29)30)32-26-9-5-3-7-22(26)18-31-24-16-11-20(12-17-24)10-14-23-15-13-21-6-2-4-8-25(21)28-23;29-27(30)18-14-22-6-2-1-5-21(22)12-9-20-10-16-25(17-11-20)31-19-24-15-13-23-7-3-4-8-26(23)28-24;27-25(28)17-31-24-11-4-2-7-19(24)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-1-3-10-23(18)26-20;;;/h1-7,10-13,15-16,21H,8-9,14,17H2,(H,30,31,32,33);2-17,19H,18H2,1H3,(H,29,30);1-18H,19H2,(H,29,30);1-14H,15-17H2,(H,27,28);3*1H4/b;14-10+;12-9+,18-14+
• InChIKey: IOLIZHGIVGUSCM-HXHZJOMKSA-N
• XLogP: 23.66
• TPSA: 299.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.05
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 158759201) is methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one is C.C.C.CC(Oc1ccccc1COc1ccc(/C=C/c2ccc3ccccc3n2)cc1)C(=O)O.O=C(O)/C=C/c1ccccc1/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)COc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C1c2cc(OCc3ccc4ccccc4n3)ccc2CCC1Cc1cccc(-c2nn[nH]n2)c1.

What is the InChIKey of methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is IOLIZHGIVGUSCM-HXHZJOMKSA-N. The full InChI is InChI=1S/C28H23N5O2.C27H23NO4.C27H21NO3.C25H21NO5.3CH4/c34-27-21(14-18-4-3-6-22(15-18)28-30-32-33-31-28)9-8-19-11-13-24(16-25(19)27)35-17-23-12-10-20-5-1-2-7-26(20)29-23;1-19(27(29)30)32-26-9-5-3-7-22(26)18-31-24-16-11-20(12-17-24)10-14-23-15-13-21-6-2-4-8-25(21)28-23;29-27(30)18-14-22-6-2-1-5-21(22)12-9-20-10-16-25(17-11-20)31-19-24-15-13-23-7-3-4-8-26(23)28-24;27-25(28)17-31-24-11-4-2-7-19(24)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-1-3-10-23(18)26-20;;;/h1-7,10-13,15-16,21H,8-9,14,17H2,(H,30,31,32,33);2-17,19H,18H2,1H3,(H,29,30);1-18H,19H2,(H,29,30);1-14H,15-17H2,(H,27,28);3*1H4/b;14-10+;12-9+,18-14+;;;;.

What are the key properties of methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 1758.05 g/mol, XLogP of 23.66, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenoxy]propanoic acid;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;(E)-3-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]prop-2-enoic acid;7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158759201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).