(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one

C23H22O2 — CID 135035019

IUPAC(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCc1ccccc1/C(=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12)c1ccccc1
InChIInChI=1S/C23H22O2/c1-16-8-6-7-11-19(16)22(17-9-4-3-5-10-17)20-15-25-23(2)13-12-18(24)14-21(20)23/h3-13,21H,14-15H2,1-2H3/b22-20+/t21-,23-/m0/s1
InChIKeyKCUJMHRARUXHIM-PBHVGPCKSA-N
MW330.43 g/mol
LogP4.73
Rot. Bonds2

About (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one

(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 135035019) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID135035019
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCc1ccccc1/C(=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12)c1ccccc1
InChIInChI=1S/C23H22O2/c1-16-8-6-7-11-19(16)22(17-9-4-3-5-10-17)20-15-25-23(2)13-12-18(24)14-21(20)23/h3-13,21H,14-15H2,1-2H3/b22-20+/t21-,23-/m0/s1
InChIKeyKCUJMHRARUXHIM-PBHVGPCKSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 135035019) is (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one is Cc1ccccc1/C(=C1\CO[C@@]2(C)C=CC(=O)C[C@@H]12)c1ccccc1.
What is the InChIKey of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is KCUJMHRARUXHIM-PBHVGPCKSA-N. The full InChI is InChI=1S/C23H22O2/c1-16-8-6-7-11-19(16)22(17-9-4-3-5-10-17)20-15-25-23(2)13-12-18(24)14-21(20)23/h3-13,21H,14-15H2,1-2H3/b22-20+/t21-,23-/m0/s1.
What are the key properties of (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 330.43 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-7a-methyl-3-[(2-methylphenyl)-phenylmethylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 135035019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).