4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline

C27H31NO3 — CID 10716875

IUPAC4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)C(COc1ccc(N)cc1)C(C)(C)O2
InChIInChI=1S/C27H31NO3/c1-17-18(2)26-24(19(3)25(17)30-15-20-9-7-6-8-10-20)23(27(4,5)31-26)16-29-22-13-11-21(28)12-14-22/h6-14,23H,15-16,28H2,1-5H3
InChIKeyBLUITVXTYKUMSL-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.11
Rot. Bonds6

About 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline

4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline (PubChem CID 10716875) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline
PubChem CID10716875
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)C(COc1ccc(N)cc1)C(C)(C)O2
InChIInChI=1S/C27H31NO3/c1-17-18(2)26-24(19(3)25(17)30-15-20-9-7-6-8-10-20)23(27(4,5)31-26)16-29-22-13-11-21(28)12-14-22/h6-14,23H,15-16,28H2,1-5H3
InChIKeyBLUITVXTYKUMSL-UHFFFAOYSA-N
XLogP6.11
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline?
The IUPAC name of 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline (CID 10716875) is 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline.
What is the SMILES notation for 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline?
The canonical SMILES for 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline is Cc1c(C)c2c(c(C)c1OCc1ccccc1)C(COc1ccc(N)cc1)C(C)(C)O2.
What is the InChIKey of 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline?
The InChIKey is BLUITVXTYKUMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-17-18(2)26-24(19(3)25(17)30-15-20-9-7-6-8-10-20)23(27(4,5)31-26)16-29-22-13-11-21(28)12-14-22/h6-14,23H,15-16,28H2,1-5H3.
What are the key properties of 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline?
4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline has a molecular weight of 417.55 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline is sourced from PubChem (CID 10716875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).