methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid

C81H81N3O10 — CID 158388471

IUPACmethane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid
SMILESC.C.C.C.O=C(O)Cc1ccccc1/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1CCc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H23NO3.C26H21NO3.C25H21NO4.4CH4/c2*28-26(29)17-22-7-2-1-5-20(22)12-9-19-10-15-24(16-11-19)30-18-23-14-13-21-6-3-4-8-25(21)27-23;27-25(28)15-19-6-1-2-7-20(19)16-29-22-11-13-23(14-12-22)30-17-21-10-9-18-5-3-4-8-24(18)26-21;;;;/h1-8,10-11,13-16H,9,12,17-18H2,(H,28,29);1-16H,17-18H2,(H,28,29);1-14H,15-17H2,(H,27,28);4*1H4/b;12-9+;;;;;
InChIKeyGWQOTMINARYVMN-LJTYZUMUSA-N
MW1256.55 g/mol
LogP18.40
Rot. Bonds23

About methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid

methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid (PubChem CID 158388471) has the molecular formula C81H81N3O10 and a molecular weight of 1256.55 g/mol. Its IUPAC name is methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Namemethane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid
PubChem CID158388471
Molecular FormulaC81H81N3O10
Molecular Weight1256.55 g/mol
Exact Mass1255.59
IUPAC Namemethane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid
SMILESC.C.C.C.O=C(O)Cc1ccccc1/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1CCc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H23NO3.C26H21NO3.C25H21NO4.4CH4/c2*28-26(29)17-22-7-2-1-5-20(22)12-9-19-10-15-24(16-11-19)30-18-23-14-13-21-6-3-4-8-25(21)27-23;27-25(28)15-19-6-1-2-7-20(19)16-29-22-11-13-23(14-12-22)30-17-21-10-9-18-5-3-4-8-24(18)26-21;;;;/h1-8,10-11,13-16H,9,12,17-18H2,(H,28,29);1-16H,17-18H2,(H,28,29);1-14H,15-17H2,(H,27,28);4*1H4/b;12-9+;;;;;
InChIKeyGWQOTMINARYVMN-LJTYZUMUSA-N
XLogP18.40
TPSA187.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.55
LogP ≤ 518.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 90875996
2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 54238934
2-[[4-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 14650385
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
2-[[4-[2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline
CID 54189770
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901

Frequently Asked Questions

What is the IUPAC name of methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid?
The IUPAC name of methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid (CID 158388471) is methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid.
What is the SMILES notation for methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid?
The canonical SMILES for methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid is C.C.C.C.O=C(O)Cc1ccccc1/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1CCc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid?
The InChIKey is GWQOTMINARYVMN-LJTYZUMUSA-N. The full InChI is InChI=1S/C26H23NO3.C26H21NO3.C25H21NO4.4CH4/c2*28-26(29)17-22-7-2-1-5-20(22)12-9-19-10-15-24(16-11-19)30-18-23-14-13-21-6-3-4-8-25(21)27-23;27-25(28)15-19-6-1-2-7-20(19)16-29-22-11-13-23(14-12-22)30-17-21-10-9-18-5-3-4-8-24(18)26-21;;;;/h1-8,10-11,13-16H,9,12,17-18H2,(H,28,29);1-16H,17-18H2,(H,28,29);1-14H,15-17H2,(H,27,28);4*1H4/b;12-9+;;;;;.
What are the key properties of methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid?
methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid has a molecular weight of 1256.55 g/mol, XLogP of 18.40, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 158388471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).