(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid

C18H20O3S — CID 59077156

IUPAC(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid
SMILESCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)S2
InChIInChI=1S/C18H20O3S/c1-12(9-17(19)20)5-6-13-11-18(2,3)22-16-8-7-14(21-4)10-15(13)16/h5-11H,1-4H3,(H,19,20)/b6-5+,12-9+
InChIKeyMTFQYKZMZUVYTQ-HFACTSAFSA-N
MW316.42 g/mol
LogP4.55
Rot. Bonds4

About (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 59077156) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID59077156
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid
SMILESCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)S2
InChIInChI=1S/C18H20O3S/c1-12(9-17(19)20)5-6-13-11-18(2,3)22-16-8-7-14(21-4)10-15(13)16/h5-11H,1-4H3,(H,19,20)/b6-5+,12-9+
InChIKeyMTFQYKZMZUVYTQ-HFACTSAFSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate
CID 21137925
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137878
5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72824849
(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137883
5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72509008
2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)-1-(4-methoxyphenyl)ethanone
CID 69211336
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
(2Z)-2-(2-fluoro-7-methoxyfluoren-9-ylidene)acetic acid
CID 82578784
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid (CID 59077156) is (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid is COc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)S2.
What is the InChIKey of (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is MTFQYKZMZUVYTQ-HFACTSAFSA-N. The full InChI is InChI=1S/C18H20O3S/c1-12(9-17(19)20)5-6-13-11-18(2,3)22-16-8-7-14(21-4)10-15(13)16/h5-11H,1-4H3,(H,19,20)/b6-5+,12-9+.
What are the key properties of (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 316.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 59077156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).