(E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid

C25H20O4S — CID 68541424

IUPAC(E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccsc3)c(C)cc2c1
InChIInChI=1S/C25H20O4S/c1-16-13-19-14-21(28-2)8-9-22(19)25(24(16)18-11-12-30-15-18)29-20-6-3-17(4-7-20)5-10-23(26)27/h3-15H,1-2H3,(H,26,27)/b10-5+
InChIKeyARBYEJGCKVOMGG-BJMVGYQFSA-N
MW416.50 g/mol
LogP6.78
Rot. Bonds6

About (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 68541424) has the molecular formula C25H20O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
PubChem CID68541424
Molecular FormulaC25H20O4S
Molecular Weight416.50 g/mol
Exact Mass416.11
IUPAC Name(E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccsc3)c(C)cc2c1
InChIInChI=1S/C25H20O4S/c1-16-13-19-14-21(28-2)8-9-22(19)25(24(16)18-11-12-30-15-18)29-20-6-3-17(4-7-20)5-10-23(26)27/h3-15H,1-2H3,(H,26,27)/b10-5+
InChIKeyARBYEJGCKVOMGG-BJMVGYQFSA-N
XLogP6.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzoic acid
CID 68534678
3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 68536197
(E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 25211774
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014578
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
CID 11495320
2-[4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]ethenylphosphonic acid
CID 68537246
2-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzoic acid
CID 160938968
(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
CID 11561520
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (CID 68541424) is (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is COc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccsc3)c(C)cc2c1.
What is the InChIKey of (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is ARBYEJGCKVOMGG-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H20O4S/c1-16-13-19-14-21(28-2)8-9-22(19)25(24(16)18-11-12-30-15-18)29-20-6-3-17(4-7-20)5-10-23(26)27/h3-15H,1-2H3,(H,26,27)/b10-5+.
What are the key properties of (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 416.50 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(6-methoxy-3-methyl-2-thiophen-3-ylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 68541424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).