Phthalan, 1,1-dimethyl-3-phenyl-

Name: Phthalan, 1,1-dimethyl-3-phenyl- — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₆O — CID 610622

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3,3-dimethyl-1-phenyl-1H-2-benzofuran

SMILESCC1(C)OC(c2ccccc2)c2ccccc21

InChIInChI=1S/C16H16O/c1-16(2)14-11-7-6-10-13(14)15(17-16)12-8-4-3-5-9-12/h3-11,15H,1-2H3

InChIKeySYHQPEOPMMWDSW-UHFFFAOYSA-N

MW224.30 g/mol

LogP4.04

Rot. Bonds1

About Phthalan, 1,1-dimethyl-3-phenyl-

Phthalan, 1,1-dimethyl-3-phenyl- (PubChem CID 610622) has the molecular formula C₁₆H₁₆O and a molecular weight of 224.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenyl-1H-2-benzofuran.

Molecular Properties

Compound Name	Phthalan, 1,1-dimethyl-3-phenyl-
PubChem CID	610622
Molecular Formula	C₁₆H₁₆O
Molecular Weight	224.30 g/mol
Exact Mass	224.12
IUPAC Name	3,3-dimethyl-1-phenyl-1H-2-benzofuran
SMILES	CC1(C)OC(c2ccccc2)c2ccccc21
InChI	InChI=1S/C16H16O/c1-16(2)14-11-7-6-10-13(14)15(17-16)12-8-4-3-5-9-12/h3-11,15H,1-2H3
InChIKey	SYHQPEOPMMWDSW-UHFFFAOYSA-N
XLogP	4.04
TPSA	9.23 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	1
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.30
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Phthalan, 1,1-dimethyl-3-phenyl-?

The IUPAC name of Phthalan, 1,1-dimethyl-3-phenyl- (CID 610622) is 3,3-dimethyl-1-phenyl-1H-2-benzofuran.

What is the SMILES notation for Phthalan, 1,1-dimethyl-3-phenyl-?

The canonical SMILES for Phthalan, 1,1-dimethyl-3-phenyl- is CC1(C)OC(c2ccccc2)c2ccccc21.

What is the InChIKey of Phthalan, 1,1-dimethyl-3-phenyl-?

The InChIKey is SYHQPEOPMMWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-16(2)14-11-7-6-10-13(14)15(17-16)12-8-4-3-5-9-12/h3-11,15H,1-2H3.

What are the key properties of Phthalan, 1,1-dimethyl-3-phenyl-?

Phthalan, 1,1-dimethyl-3-phenyl- has a molecular weight of 224.30 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Phthalan, 1,1-dimethyl-3-phenyl- is sourced from PubChem (CID 610622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 610622 — identifiers, structure, computed properties (public domain)

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