ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid

C25H30O4 — CID 153350570

IUPACethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
SMILESC=C(C)c1cc(COc2ccccc2CC(=O)O)cc2cc(CCC)oc12.CC
InChIInChI=1S/C23H24O4.C2H6/c1-4-7-19-12-18-10-16(11-20(15(2)3)23(18)27-19)14-26-21-9-6-5-8-17(21)13-22(24)25;1-2/h5-6,8-12H,2,4,7,13-14H2,1,3H3,(H,24,25);1-2H3
InChIKeyTUAAKGMOKXHCNT-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.65
Rot. Bonds8

About ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid

ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid (PubChem CID 153350570) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
PubChem CID153350570
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Nameethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
SMILESC=C(C)c1cc(COc2ccccc2CC(=O)O)cc2cc(CCC)oc12.CC
InChIInChI=1S/C23H24O4.C2H6/c1-4-7-19-12-18-10-16(11-20(15(2)3)23(18)27-19)14-26-21-9-6-5-8-17(21)13-22(24)25;1-2/h5-6,8-12H,2,4,7,13-14H2,1,3H3,(H,24,25);1-2H3
InChIKeyTUAAKGMOKXHCNT-UHFFFAOYSA-N
XLogP6.65
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350926
2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560638
ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 153350998
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560010
tert-butyl 2-[2-[[7-methyl-5-(phenoxymethyl)-1-benzofuran-2-yl]methoxy]phenyl]acetate;ethane
CID 156725378
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560775
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561430
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560953
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561155
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid?
The IUPAC name of ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid (CID 153350570) is ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid.
What is the SMILES notation for ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid?
The canonical SMILES for ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid is C=C(C)c1cc(COc2ccccc2CC(=O)O)cc2cc(CCC)oc12.CC.
What is the InChIKey of ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid?
The InChIKey is TUAAKGMOKXHCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4.C2H6/c1-4-7-19-12-18-10-16(11-20(15(2)3)23(18)27-19)14-26-21-9-6-5-8-17(21)13-22(24)25;1-2/h5-6,8-12H,2,4,7,13-14H2,1,3H3,(H,24,25);1-2H3.
What are the key properties of ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid?
ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid has a molecular weight of 394.51 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 153350570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).