(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid

C25H30O3 — CID 5288686

IUPAC(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3=CC=CC4OC(/C=C/C(=O)O)CC34)ccc21
InChIInChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+
InChIKeyWFLQBFXZEVUXMT-PKNBQFBNSA-N
MW378.51 g/mol
LogP5.40
Rot. Bonds3

About (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid

(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid (PubChem CID 5288686) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
PubChem CID5288686
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3=CC=CC4OC(/C=C/C(=O)O)CC34)ccc21
InChIInChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+
InChIKeyWFLQBFXZEVUXMT-PKNBQFBNSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.40
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 (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid (CID 5288686) is (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is CC1(C)CCC(C)(C)c2cc(C3=CC=CC4OC(/C=C/C(=O)O)CC34)ccc21.
What is the InChIKey of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
The InChIKey is WFLQBFXZEVUXMT-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+.
What are the key properties of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid has a molecular weight of 378.51 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 5288686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).