2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane

C34H42F2N2O5 — CID 156725244

IUPAC2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane
SMILESCC.CC.COc1ccc(CC(=O)O)c(OCc2c(C(F)F)oc3c(NCC4CC4)cc(-c4cccc(CN)c4)cc23)c1
InChIInChI=1S/C30H30F2N2O5.2C2H6/c1-37-22-8-7-20(12-27(35)36)26(13-22)38-16-24-23-10-21(19-4-2-3-18(9-19)14-33)11-25(34-15-17-5-6-17)28(23)39-29(24)30(31)32;2*1-2/h2-4,7-11,13,17,30,34H,5-6,12,14-16,33H2,1H3,(H,35,36);2*1-2H3
InChIKeyMHDAPQGYLJVPDD-UHFFFAOYSA-N
MW596.72 g/mol
LogP8.59
Rot. Bonds12

About 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane

2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane (PubChem CID 156725244) has the molecular formula C34H42F2N2O5 and a molecular weight of 596.72 g/mol. Its IUPAC name is 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane
PubChem CID156725244
Molecular FormulaC34H42F2N2O5
Molecular Weight596.72 g/mol
Exact Mass596.31
IUPAC Name2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane
SMILESCC.CC.COc1ccc(CC(=O)O)c(OCc2c(C(F)F)oc3c(NCC4CC4)cc(-c4cccc(CN)c4)cc23)c1
InChIInChI=1S/C30H30F2N2O5.2C2H6/c1-37-22-8-7-20(12-27(35)36)26(13-22)38-16-24-23-10-21(19-4-2-3-18(9-19)14-33)11-25(34-15-17-5-6-17)28(23)39-29(24)30(31)32;2*1-2/h2-4,7-11,13,17,30,34H,5-6,12,14-16,33H2,1H3,(H,35,36);2*1-2H3
InChIKeyMHDAPQGYLJVPDD-UHFFFAOYSA-N
XLogP8.59
TPSA106.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane with MolForge

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Related Compounds

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
CID 156725358
2-[2-[(E)-2-[5-[3-(aminomethyl)phenyl]-2-methyl-3-(propylamino)phenyl]but-2-enoxy]-4-methoxyphenyl]acetic acid
CID 156725341
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 144778291
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-1-benzofuran-3-yl]methoxy]-4-(cyclopropylmethyl)phenyl]acetate
CID 156725256
2-[2-[[7-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 176877310
2-[2-(aminomethyl)-5-methoxyphenoxy]-N-(cyclopropylmethyl)acetamide
CID 61267401
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane
CID 153350603
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]benzamide
CID 57434863
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane?
The IUPAC name of 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane (CID 156725244) is 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane.
What is the SMILES notation for 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane?
The canonical SMILES for 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane is CC.CC.COc1ccc(CC(=O)O)c(OCc2c(C(F)F)oc3c(NCC4CC4)cc(-c4cccc(CN)c4)cc23)c1.
What is the InChIKey of 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane?
The InChIKey is MHDAPQGYLJVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O5.2C2H6/c1-37-22-8-7-20(12-27(35)36)26(13-22)38-16-24-23-10-21(19-4-2-3-18(9-19)14-33)11-25(34-15-17-5-6-17)28(23)39-29(24)30(31)32;2*1-2/h2-4,7-11,13,17,30,34H,5-6,12,14-16,33H2,1H3,(H,35,36);2*1-2H3.
What are the key properties of 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane?
2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane has a molecular weight of 596.72 g/mol, XLogP of 8.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[3-(aminomethyl)phenyl]-7-(cyclopropylmethylamino)-2-(difluoromethyl)-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetic acid;ethane is sourced from PubChem (CID 156725244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).