(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid

C15H16O3 — CID 155397251

IUPAC(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid
SMILESC/C(=C/c1ccc2cc(C(C)C)oc2c1)C(=O)O
InChIInChI=1S/C15H16O3/c1-9(2)13-8-12-5-4-11(7-14(12)18-13)6-10(3)15(16)17/h4-9H,1-3H3,(H,16,17)/b10-6-
InChIKeyIMDUUMKHDQVCDQ-POHAHGRESA-N
MW244.29 g/mol
LogP4.04
Rot. Bonds3

About (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid

(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid (PubChem CID 155397251) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid
PubChem CID155397251
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid
SMILESC/C(=C/c1ccc2cc(C(C)C)oc2c1)C(=O)O
InChIInChI=1S/C15H16O3/c1-9(2)13-8-12-5-4-11(7-14(12)18-13)6-10(3)15(16)17/h4-9H,1-3H3,(H,16,17)/b10-6-
InChIKeyIMDUUMKHDQVCDQ-POHAHGRESA-N
XLogP4.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid (CID 155397251) is (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid is C/C(=C/c1ccc2cc(C(C)C)oc2c1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid?
The InChIKey is IMDUUMKHDQVCDQ-POHAHGRESA-N. The full InChI is InChI=1S/C15H16O3/c1-9(2)13-8-12-5-4-11(7-14(12)18-13)6-10(3)15(16)17/h4-9H,1-3H3,(H,16,17)/b10-6-.
What are the key properties of (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid?
(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid is sourced from PubChem (CID 155397251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).