methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate

C28H27NO5 — CID 131727450

IUPACmethyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate
SMILESCCCCc1oc2ccccc2c1C(=O)Nc1ccc(-c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-3-4-8-25-27(23-7-5-6-9-24(23)34-25)28(31)29-21-14-10-19(11-15-21)20-12-16-22(17-13-20)33-18-26(30)32-2/h5-7,9-17H,3-4,8,18H2,1-2H3,(H,29,31)
InChIKeyQRSSHEWESFHAMN-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.25
Rot. Bonds9

About methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate

methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate (PubChem CID 131727450) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate
PubChem CID131727450
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Namemethyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate
SMILESCCCCc1oc2ccccc2c1C(=O)Nc1ccc(-c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-3-4-8-25-27(23-7-5-6-9-24(23)34-25)28(31)29-21-14-10-19(11-15-21)20-12-16-22(17-13-20)33-18-26(30)32-2/h5-7,9-17H,3-4,8,18H2,1-2H3,(H,29,31)
InChIKeyQRSSHEWESFHAMN-UHFFFAOYSA-N
XLogP6.25
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate with MolForge

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Related Compounds

2-butyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 166366369
2-butyl-N-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-1-benzofuran-3-carboxamide
CID 10160512
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
2-butyl-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-benzofuran-3-carboxamide
CID 167782612
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
(2-butyl-1-benzofuran-3-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methanone
CID 10199471
2-butyl-N-[3-(3-hydroxypropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzofuran-3-carboxamide
CID 167908945
N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide
CID 10229771
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate
CID 4581069
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-4-oxochromene-2-carboxamide
CID 32938140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate (CID 131727450) is methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate is CCCCc1oc2ccccc2c1C(=O)Nc1ccc(-c2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate?
The InChIKey is QRSSHEWESFHAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-4-8-25-27(23-7-5-6-9-24(23)34-25)28(31)29-21-14-10-19(11-15-21)20-12-16-22(17-13-20)33-18-26(30)32-2/h5-7,9-17H,3-4,8,18H2,1-2H3,(H,29,31).
What are the key properties of methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate?
methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate has a molecular weight of 457.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate is sourced from PubChem (CID 131727450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).