(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid

C24H26O3 — CID 19353140

IUPAC(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCC1(C)CCCc2ccc(C3(C)COc4ccc(/C=C/C(=O)O)cc43)cc21
InChIInChI=1S/C24H26O3/c1-23(2)12-4-5-17-8-9-18(14-19(17)23)24(3)15-27-21-10-6-16(13-20(21)24)7-11-22(25)26/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,26)/b11-7+
InChIKeyUWIJXKUYDDVJPY-YRNVUSSQSA-N
MW362.47 g/mol
LogP5.10
Rot. Bonds3

About (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 19353140) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID19353140
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCC1(C)CCCc2ccc(C3(C)COc4ccc(/C=C/C(=O)O)cc43)cc21
InChIInChI=1S/C24H26O3/c1-23(2)12-4-5-17-8-9-18(14-19(17)23)24(3)15-27-21-10-6-16(13-20(21)24)7-11-22(25)26/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,26)/b11-7+
InChIKeyUWIJXKUYDDVJPY-YRNVUSSQSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.10
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-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid (CID 19353140) is (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid is CC1(C)CCCc2ccc(C3(C)COc4ccc(/C=C/C(=O)O)cc43)cc21.
What is the InChIKey of (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is UWIJXKUYDDVJPY-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H26O3/c1-23(2)12-4-5-17-8-9-18(14-19(17)23)24(3)15-27-21-10-6-16(13-20(21)24)7-11-22(25)26/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,26)/b11-7+.
What are the key properties of (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 19353140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).